├── .gitignore ├── LICENSE ├── README.md ├── aenet-logo-mlcat.png ├── ethanol-reforming-Pt-Mo2N ├── README.md ├── bep-analysis.ipynb └── database-dft.csv ├── ethanol-reforming ├── 01-activation-energy-model.py ├── 02-activity-and-selectivity-model.py ├── README.md ├── database-dft.csv ├── database-experiment.csv ├── predicted-TS-RF+GPR.csv ├── predicted-reforming-activity.csv ├── predicted-reforming-selectivity-from-total-activity.csv ├── predicted-reforming-selectivity-logit.csv ├── validation-TS-model-RFR+GPR.pdf ├── validation-TS-model-RFR+GPR.png ├── validation-reforming-activity-model.pdf ├── validation-reforming-activity-model.png ├── validation-reforming-selectivity-from-total-activity.pdf ├── validation-reforming-selectivity-from-total-activity.png ├── validation-reforming-selectivity-logit.pdf └── validation-reforming-selectivity-logit.png └── tutorials ├── 2023-05-NIOK.ipynb └── README.md /.gitignore: -------------------------------------------------------------------------------- 1 | # Byte-compiled / optimized / DLL files 2 | __pycache__/ 3 | *.py[cod] 4 | *$py.class 5 | 6 | # C extensions 7 | *.so 8 | 9 | # Distribution / packaging 10 | .Python 11 | build/ 12 | develop-eggs/ 13 | dist/ 14 | downloads/ 15 | eggs/ 16 | .eggs/ 17 | lib/ 18 | lib64/ 19 | parts/ 20 | sdist/ 21 | var/ 22 | wheels/ 23 | pip-wheel-metadata/ 24 | share/python-wheels/ 25 | *.egg-info/ 26 | .installed.cfg 27 | *.egg 28 | MANIFEST 29 | 30 | # PyInstaller 31 | # Usually these files are written by a python script from a template 32 | # before PyInstaller builds the exe, so as to inject date/other infos into it. 33 | *.manifest 34 | *.spec 35 | 36 | # Installer logs 37 | pip-log.txt 38 | pip-delete-this-directory.txt 39 | 40 | # Unit test / coverage reports 41 | htmlcov/ 42 | .tox/ 43 | .nox/ 44 | .coverage 45 | .coverage.* 46 | .cache 47 | nosetests.xml 48 | coverage.xml 49 | *.cover 50 | *.py,cover 51 | .hypothesis/ 52 | .pytest_cache/ 53 | 54 | # Translations 55 | *.mo 56 | *.pot 57 | 58 | # Django stuff: 59 | *.log 60 | local_settings.py 61 | db.sqlite3 62 | db.sqlite3-journal 63 | 64 | # Flask stuff: 65 | instance/ 66 | .webassets-cache 67 | 68 | # Scrapy stuff: 69 | .scrapy 70 | 71 | # Sphinx documentation 72 | docs/_build/ 73 | 74 | # PyBuilder 75 | target/ 76 | 77 | # Jupyter Notebook 78 | .ipynb_checkpoints 79 | 80 | # IPython 81 | profile_default/ 82 | ipython_config.py 83 | 84 | # pyenv 85 | .python-version 86 | 87 | # pipenv 88 | # According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control. 89 | # However, in case of collaboration, if having platform-specific dependencies or dependencies 90 | # having no cross-platform support, pipenv may install dependencies that don't work, or not 91 | # install all needed dependencies. 92 | #Pipfile.lock 93 | 94 | # PEP 582; used by e.g. github.com/David-OConnor/pyflow 95 | __pypackages__/ 96 | 97 | # Celery stuff 98 | celerybeat-schedule 99 | celerybeat.pid 100 | 101 | # SageMath parsed files 102 | *.sage.py 103 | 104 | # Environments 105 | .env 106 | .venv 107 | env/ 108 | venv/ 109 | ENV/ 110 | env.bak/ 111 | venv.bak/ 112 | 113 | # Spyder project settings 114 | .spyderproject 115 | .spyproject 116 | 117 | # Rope project settings 118 | .ropeproject 119 | 120 | # mkdocs documentation 121 | /site 122 | 123 | # mypy 124 | .mypy_cache/ 125 | .dmypy.json 126 | dmypy.json 127 | 128 | # Pyre type checker 129 | .pyre/ 130 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | Mozilla Public License Version 2.0 2 | ================================== 3 | 4 | 1. Definitions 5 | -------------- 6 | 7 | 1.1. "Contributor" 8 | means each individual or legal entity that creates, contributes to 9 | the creation of, or owns Covered Software. 10 | 11 | 1.2. "Contributor Version" 12 | means the combination of the Contributions of others (if any) used 13 | by a Contributor and that particular Contributor's Contribution. 14 | 15 | 1.3. "Contribution" 16 | means Covered Software of a particular Contributor. 17 | 18 | 1.4. "Covered Software" 19 | means Source Code Form to which the initial Contributor has attached 20 | the notice in Exhibit A, the Executable Form of such Source Code 21 | Form, and Modifications of such Source Code Form, in each case 22 | including portions thereof. 23 | 24 | 1.5. "Incompatible With Secondary Licenses" 25 | means 26 | 27 | (a) that the initial Contributor has attached the notice described 28 | in Exhibit B to the Covered Software; or 29 | 30 | (b) that the Covered Software was made available under the terms of 31 | version 1.1 or earlier of the License, but not also under the 32 | terms of a Secondary License. 33 | 34 | 1.6. "Executable Form" 35 | means any form of the work other than Source Code Form. 36 | 37 | 1.7. "Larger Work" 38 | means a work that combines Covered Software with other material, in 39 | a separate file or files, that is not Covered Software. 40 | 41 | 1.8. "License" 42 | means this document. 43 | 44 | 1.9. "Licensable" 45 | means having the right to grant, to the maximum extent possible, 46 | whether at the time of the initial grant or subsequently, any and 47 | all of the rights conveyed by this License. 48 | 49 | 1.10. "Modifications" 50 | means any of the following: 51 | 52 | (a) any file in Source Code Form that results from an addition to, 53 | deletion from, or modification of the contents of Covered 54 | Software; or 55 | 56 | (b) any new file in Source Code Form that contains any Covered 57 | Software. 58 | 59 | 1.11. "Patent Claims" of a Contributor 60 | means any patent claim(s), including without limitation, method, 61 | process, and apparatus claims, in any patent Licensable by such 62 | Contributor that would be infringed, but for the grant of the 63 | License, by the making, using, selling, offering for sale, having 64 | made, import, or transfer of either its Contributions or its 65 | Contributor Version. 66 | 67 | 1.12. "Secondary License" 68 | means either the GNU General Public License, Version 2.0, the GNU 69 | Lesser General Public License, Version 2.1, the GNU Affero General 70 | Public License, Version 3.0, or any later versions of those 71 | licenses. 72 | 73 | 1.13. "Source Code Form" 74 | means the form of the work preferred for making modifications. 75 | 76 | 1.14. "You" (or "Your") 77 | means an individual or a legal entity exercising rights under this 78 | License. For legal entities, "You" includes any entity that 79 | controls, is controlled by, or is under common control with You. For 80 | purposes of this definition, "control" means (a) the power, direct 81 | or indirect, to cause the direction or management of such entity, 82 | whether by contract or otherwise, or (b) ownership of more than 83 | fifty percent (50%) of the outstanding shares or beneficial 84 | ownership of such entity. 85 | 86 | 2. License Grants and Conditions 87 | -------------------------------- 88 | 89 | 2.1. Grants 90 | 91 | Each Contributor hereby grants You a world-wide, royalty-free, 92 | non-exclusive license: 93 | 94 | (a) under intellectual property rights (other than patent or trademark) 95 | Licensable by such Contributor to use, reproduce, make available, 96 | modify, display, perform, distribute, and otherwise exploit its 97 | Contributions, either on an unmodified basis, with Modifications, or 98 | as part of a Larger Work; and 99 | 100 | (b) under Patent Claims of such Contributor to make, use, sell, offer 101 | for sale, have made, import, and otherwise transfer either its 102 | Contributions or its Contributor Version. 103 | 104 | 2.2. Effective Date 105 | 106 | The licenses granted in Section 2.1 with respect to any Contribution 107 | become effective for each Contribution on the date the Contributor first 108 | distributes such Contribution. 109 | 110 | 2.3. Limitations on Grant Scope 111 | 112 | The licenses granted in this Section 2 are the only rights granted under 113 | this License. No additional rights or licenses will be implied from the 114 | distribution or licensing of Covered Software under this License. 115 | Notwithstanding Section 2.1(b) above, no patent license is granted by a 116 | Contributor: 117 | 118 | (a) for any code that a Contributor has removed from Covered Software; 119 | or 120 | 121 | (b) for infringements caused by: (i) Your and any other third party's 122 | modifications of Covered Software, or (ii) the combination of its 123 | Contributions with other software (except as part of its Contributor 124 | Version); or 125 | 126 | (c) under Patent Claims infringed by Covered Software in the absence of 127 | its Contributions. 128 | 129 | This License does not grant any rights in the trademarks, service marks, 130 | or logos of any Contributor (except as may be necessary to comply with 131 | the notice requirements in Section 3.4). 132 | 133 | 2.4. Subsequent Licenses 134 | 135 | No Contributor makes additional grants as a result of Your choice to 136 | distribute the Covered Software under a subsequent version of this 137 | License (see Section 10.2) or under the terms of a Secondary License (if 138 | permitted under the terms of Section 3.3). 139 | 140 | 2.5. Representation 141 | 142 | Each Contributor represents that the Contributor believes its 143 | Contributions are its original creation(s) or it has sufficient rights 144 | to grant the rights to its Contributions conveyed by this License. 145 | 146 | 2.6. Fair Use 147 | 148 | This License is not intended to limit any rights You have under 149 | applicable copyright doctrines of fair use, fair dealing, or other 150 | equivalents. 151 | 152 | 2.7. Conditions 153 | 154 | Sections 3.1, 3.2, 3.3, and 3.4 are conditions of the licenses granted 155 | in Section 2.1. 156 | 157 | 3. Responsibilities 158 | ------------------- 159 | 160 | 3.1. Distribution of Source Form 161 | 162 | All distribution of Covered Software in Source Code Form, including any 163 | Modifications that You create or to which You contribute, must be under 164 | the terms of this License. You must inform recipients that the Source 165 | Code Form of the Covered Software is governed by the terms of this 166 | License, and how they can obtain a copy of this License. You may not 167 | attempt to alter or restrict the recipients' rights in the Source Code 168 | Form. 169 | 170 | 3.2. Distribution of Executable Form 171 | 172 | If You distribute Covered Software in Executable Form then: 173 | 174 | (a) such Covered Software must also be made available in Source Code 175 | Form, as described in Section 3.1, and You must inform recipients of 176 | the Executable Form how they can obtain a copy of such Source Code 177 | Form by reasonable means in a timely manner, at a charge no more 178 | than the cost of distribution to the recipient; and 179 | 180 | (b) You may distribute such Executable Form under the terms of this 181 | License, or sublicense it under different terms, provided that the 182 | license for the Executable Form does not attempt to limit or alter 183 | the recipients' rights in the Source Code Form under this License. 184 | 185 | 3.3. Distribution of a Larger Work 186 | 187 | You may create and distribute a Larger Work under terms of Your choice, 188 | provided that You also comply with the requirements of this License for 189 | the Covered Software. If the Larger Work is a combination of Covered 190 | Software with a work governed by one or more Secondary Licenses, and the 191 | Covered Software is not Incompatible With Secondary Licenses, this 192 | License permits You to additionally distribute such Covered Software 193 | under the terms of such Secondary License(s), so that the recipient of 194 | the Larger Work may, at their option, further distribute the Covered 195 | Software under the terms of either this License or such Secondary 196 | License(s). 197 | 198 | 3.4. Notices 199 | 200 | You may not remove or alter the substance of any license notices 201 | (including copyright notices, patent notices, disclaimers of warranty, 202 | or limitations of liability) contained within the Source Code Form of 203 | the Covered Software, except that You may alter any license notices to 204 | the extent required to remedy known factual inaccuracies. 205 | 206 | 3.5. Application of Additional Terms 207 | 208 | You may choose to offer, and to charge a fee for, warranty, support, 209 | indemnity or liability obligations to one or more recipients of Covered 210 | Software. However, You may do so only on Your own behalf, and not on 211 | behalf of any Contributor. You must make it absolutely clear that any 212 | such warranty, support, indemnity, or liability obligation is offered by 213 | You alone, and You hereby agree to indemnify every Contributor for any 214 | liability incurred by such Contributor as a result of warranty, support, 215 | indemnity or liability terms You offer. You may include additional 216 | disclaimers of warranty and limitations of liability specific to any 217 | jurisdiction. 218 | 219 | 4. Inability to Comply Due to Statute or Regulation 220 | --------------------------------------------------- 221 | 222 | If it is impossible for You to comply with any of the terms of this 223 | License with respect to some or all of the Covered Software due to 224 | statute, judicial order, or regulation then You must: (a) comply with 225 | the terms of this License to the maximum extent possible; and (b) 226 | describe the limitations and the code they affect. Such description must 227 | be placed in a text file included with all distributions of the Covered 228 | Software under this License. Except to the extent prohibited by statute 229 | or regulation, such description must be sufficiently detailed for a 230 | recipient of ordinary skill to be able to understand it. 231 | 232 | 5. Termination 233 | -------------- 234 | 235 | 5.1. The rights granted under this License will terminate automatically 236 | if You fail to comply with any of its terms. However, if You become 237 | compliant, then the rights granted under this License from a particular 238 | Contributor are reinstated (a) provisionally, unless and until such 239 | Contributor explicitly and finally terminates Your grants, and (b) on an 240 | ongoing basis, if such Contributor fails to notify You of the 241 | non-compliance by some reasonable means prior to 60 days after You have 242 | come back into compliance. Moreover, Your grants from a particular 243 | Contributor are reinstated on an ongoing basis if such Contributor 244 | notifies You of the non-compliance by some reasonable means, this is the 245 | first time You have received notice of non-compliance with this License 246 | from such Contributor, and You become compliant prior to 30 days after 247 | Your receipt of the notice. 248 | 249 | 5.2. If You initiate litigation against any entity by asserting a patent 250 | infringement claim (excluding declaratory judgment actions, 251 | counter-claims, and cross-claims) alleging that a Contributor Version 252 | directly or indirectly infringes any patent, then the rights granted to 253 | You by any and all Contributors for the Covered Software under Section 254 | 2.1 of this License shall terminate. 255 | 256 | 5.3. In the event of termination under Sections 5.1 or 5.2 above, all 257 | end user license agreements (excluding distributors and resellers) which 258 | have been validly granted by You or Your distributors under this License 259 | prior to termination shall survive termination. 260 | 261 | ************************************************************************ 262 | * * 263 | * 6. Disclaimer of Warranty * 264 | * ------------------------- * 265 | * * 266 | * Covered Software is provided under this License on an "as is" * 267 | * basis, without warranty of any kind, either expressed, implied, or * 268 | * statutory, including, without limitation, warranties that the * 269 | * Covered Software is free of defects, merchantable, fit for a * 270 | * particular purpose or non-infringing. The entire risk as to the * 271 | * quality and performance of the Covered Software is with You. * 272 | * Should any Covered Software prove defective in any respect, You * 273 | * (not any Contributor) assume the cost of any necessary servicing, * 274 | * repair, or correction. This disclaimer of warranty constitutes an * 275 | * essential part of this License. No use of any Covered Software is * 276 | * authorized under this License except under this disclaimer. * 277 | * * 278 | ************************************************************************ 279 | 280 | ************************************************************************ 281 | * * 282 | * 7. Limitation of Liability * 283 | * -------------------------- * 284 | * * 285 | * Under no circumstances and under no legal theory, whether tort * 286 | * (including negligence), contract, or otherwise, shall any * 287 | * Contributor, or anyone who distributes Covered Software as * 288 | * permitted above, be liable to You for any direct, indirect, * 289 | * special, incidental, or consequential damages of any character * 290 | * including, without limitation, damages for lost profits, loss of * 291 | * goodwill, work stoppage, computer failure or malfunction, or any * 292 | * and all other commercial damages or losses, even if such party * 293 | * shall have been informed of the possibility of such damages. This * 294 | * limitation of liability shall not apply to liability for death or * 295 | * personal injury resulting from such party's negligence to the * 296 | * extent applicable law prohibits such limitation. Some * 297 | * jurisdictions do not allow the exclusion or limitation of * 298 | * incidental or consequential damages, so this exclusion and * 299 | * limitation may not apply to You. * 300 | * * 301 | ************************************************************************ 302 | 303 | 8. Litigation 304 | ------------- 305 | 306 | Any litigation relating to this License may be brought only in the 307 | courts of a jurisdiction where the defendant maintains its principal 308 | place of business and such litigation shall be governed by laws of that 309 | jurisdiction, without reference to its conflict-of-law provisions. 310 | Nothing in this Section shall prevent a party's ability to bring 311 | cross-claims or counter-claims. 312 | 313 | 9. Miscellaneous 314 | ---------------- 315 | 316 | This License represents the complete agreement concerning the subject 317 | matter hereof. If any provision of this License is held to be 318 | unenforceable, such provision shall be reformed only to the extent 319 | necessary to make it enforceable. Any law or regulation which provides 320 | that the language of a contract shall be construed against the drafter 321 | shall not be used to construe this License against a Contributor. 322 | 323 | 10. Versions of the License 324 | --------------------------- 325 | 326 | 10.1. New Versions 327 | 328 | Mozilla Foundation is the license steward. Except as provided in Section 329 | 10.3, no one other than the license steward has the right to modify or 330 | publish new versions of this License. Each version will be given a 331 | distinguishing version number. 332 | 333 | 10.2. Effect of New Versions 334 | 335 | You may distribute the Covered Software under the terms of the version 336 | of the License under which You originally received the Covered Software, 337 | or under the terms of any subsequent version published by the license 338 | steward. 339 | 340 | 10.3. Modified Versions 341 | 342 | If you create software not governed by this License, and you want to 343 | create a new license for such software, you may create and use a 344 | modified version of this License if you rename the license and remove 345 | any references to the name of the license steward (except to note that 346 | such modified license differs from this License). 347 | 348 | 10.4. Distributing Source Code Form that is Incompatible With Secondary 349 | Licenses 350 | 351 | If You choose to distribute Source Code Form that is Incompatible With 352 | Secondary Licenses under the terms of this version of the License, the 353 | notice described in Exhibit B of this License must be attached. 354 | 355 | Exhibit A - Source Code Form License Notice 356 | ------------------------------------------- 357 | 358 | This Source Code Form is subject to the terms of the Mozilla Public 359 | License, v. 2.0. If a copy of the MPL was not distributed with this 360 | file, You can obtain one at http://mozilla.org/MPL/2.0/. 361 | 362 | If it is not possible or desirable to put the notice in a particular 363 | file, then You may include the notice in a location (such as a LICENSE 364 | file in a relevant directory) where a recipient would be likely to look 365 | for such a notice. 366 | 367 | You may add additional accurate notices of copyright ownership. 368 | 369 | Exhibit B - "Incompatible With Secondary Licenses" Notice 370 | --------------------------------------------------------- 371 | 372 | This Source Code Form is "Incompatible With Secondary Licenses", as 373 | defined by the Mozilla Public License, v. 2.0. 374 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 |

2 | 3 |

4 | 5 | # ml-catalysis – Machine Learning for Catalysis 6 | 7 | This repository contains a collection of machine learning models for catalysis applications. 8 | 9 | ## Prediction of Ethanol Reforming Activity and Selectivity 10 | 11 | This model is described in detail in: 12 | 13 | **N. Artrith***, Z. Lin, and J. G Chen,
14 | "Predicting the Activity and Selectivity of Bimetallic Metal Catalysts for Ethanol Reforming using Machine Learning",
15 | *ACS Catal.* 2020, **10**, 9438−9444, DOI: https://doi.org/10.1021/acscatal.0c02089 16 | 17 | S.R. Denny, Z. Lin, W.N. Porter, **N. Artrith***, and J.G. Chen*,
18 | "Machine Learning Prediction and Experimental Verification of Pt-Modified Nitride Catalysts for Ethanol Reforming with Reduced Precious Metal Loading" *Applied Catalysis B: Environmental*, 2022, **312**, 121380: DOI https://doi.org/10.1016/j.apcatb.2022.121380 19 | 20 | 21 | 22 | Please cite this reference if you make use of any parts of the source code or model or the DFT database. 23 | 24 | *Contact: nartrith@atomistic.net 25 | 26 | **Subdirectory: ethanol-reforming** 27 | 28 | The scripts `01-activation-energy-model.py` and 29 | `02-activity-and-selectivity-model.py` have to be run sequentially. The 30 | first script predicts transition-state energies based on DFT 31 | thermochemical data. The second script predicts reforming activities 32 | and selectivities based on the transition-state energies from script 1. 33 | 34 | ### 01-activation-energy-model.py 35 | 36 | usage: 01-activation-energy-model.py [-h] [dft_data] 37 | 38 | Construct ML Model 1 for predicting transition-state energies from 39 | thermochemical DFT data and chemical information. 40 | 41 | The model uses a combination of Random Forest Regression and Gaussian 42 | Process Regression. 43 | 44 | 2019-11-10 Nongnuch Artrith 45 | 46 | positional arguments: 47 | dft_data CSV file with DFT data. 48 | 49 | optional arguments: 50 | -h, --help show this help message and exit 51 | 52 | ### 02-activity-and-selectivity-model.py 53 | 54 | usage: 02-activity-and-selectivity-model.py [-h] 55 | [dft_data] [transition_state_data] 56 | [experimental_data] 57 | 58 | Construct ML Model 2 for predicting catalytic activities and 59 | selectivities. 60 | 61 | The models are based on linear regression. 62 | 63 | 2019-11-10 Nongnuch Artrith 64 | 65 | positional arguments: 66 | dft_data CSV file with DFT data. 67 | transition_state_data 68 | CSV file with transition-state data from Model 1. 69 | experimental_data CSV file with data from experimental characterization. 70 | 71 | optional arguments: 72 | -h, --help show this help message and exit 73 | 74 | ### Example Output 75 | 76 | $ ./01-activation-energy-model.py 77 | CV RMSE (RFR+GPR) = 0.31367854134356526 78 | CV MAE (RFR+GPR) = 0.19685553022494306 79 | $ ./02-activity-and-selectivity-model.py 80 | Reforming Activity Model: 81 | CV RMSE = 0.00360602875964415 82 | CV MAE = 0.0033449441185262325 83 | 84 | ### Generated Output Files 85 | 86 | **Output from script 1** 87 | 88 | * validation-TS-model-RFR+GPR.png 89 | * validation-TS-model-RFR+GPR.pdf 90 | * predicted-TS-RF+GPR.csv 91 | 92 | **Output from script 2** 93 | 94 | * validation-reforming-activity-model.png 95 | * validation-reforming-activity-model.pdf 96 | * predicted-reforming-activity.csv 97 | * validation-reforming-selectivity-from-total-activity.png 98 | * validation-reforming-selectivity-from-total-activity.pdf 99 | * predicted-reforming-selectivity-from-total-activity.csv 100 | * validation-reforming-selectivity-logit.png 101 | * validation-reforming-selectivity-logit.pdf 102 | * predicted-reforming-selectivity-logit.csv 103 | 104 | ### Acknowledgments 105 | 106 | DFT calculations and machine-learning model construction made use of the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1053575 (allocation no. DMR14005). Calculations were also performed on the computational resources of the Center for Functional Nano- materials, which is a U.S. DOE Office of Science Facility, at Brookhaven National Laboratory under Contract No. DE- SC0012704. We also acknowledge computing resources from Columbia University’s Shared Research Computing Facility project, which is supported by NIH Research Facility Improvement Grant 1G20RR030893-01, and associated funds from the New York State Empire State Development, Division of Science Technology and Innovation (NYSTAR) Contract C090171, both awarded April 15, 2010. This article was sponsored by the Catalysis Center for Energy Innovation (CCEI), an Energy Frontier Research Center (EFRC) funded by the U.S. Department of Energy, Office of Basic Energy Sciences under Award Number DE-SC0001004. N.A. thanks Dr. Jose Garrido Torres and Dr. Mark S Hybertsen for discussions. 107 | -------------------------------------------------------------------------------- /aenet-logo-mlcat.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomisticnet/ml-catalysis/a298c7313c2607da03796e408760630bda2c8671/aenet-logo-mlcat.png -------------------------------------------------------------------------------- /ethanol-reforming-Pt-Mo2N/README.md: -------------------------------------------------------------------------------- 1 | # Ethanol reforming over Pt/Mo2N(111) 2 | 3 | This subdirectory contains the Jupyter notebook and Python code that 4 | was used for the construction of a Brønsted-Evans-Polanyi (BEP) model 5 | for approximating the transition-state energy for reactions over 6 | Pt/Mo2N(111) [1]. The BEP model was fitted to data from 7 | references [2] and [3]. 8 | 9 | S.R. Denny, Z. Lin, W.N. Porter, **N. Artrith***, and J.G. Chen*, "Machine Learning Prediction and Experimental Verification of Pt-Modified Nitride Catalysts for Ethanol Reforming with Reduced Precious Metal Loading" *Applied Catalysis B: Environmental*, **312**, 121380 (2022): https://doi.org/10.1016/j.apcatb.2022.121380 10 | 11 | If you make use of the notebook or the enclosed data, please cite: 12 | 13 | [1] S. R. Denny, Z. Lin, W. N. Porter, N. Artrith, J. G. Chen, *Applied Catalysis B: Environmental*, **312**, 121380 (2022).
14 | [2] N. Artrith, Z. Lin, J.G. Chen, *ACS Catalysis* **10**, 2020, 9438–9444.
15 | [3] H. Li, E.J. Evans, C. B. Mullins, G. Henkelman, *J. Phys. Chem. C* **122**, 2018, 16 | 22024–22032. 17 | 18 | Contact information: Nongnuch Artrith (n.artrith@uu.nl). 19 | -------------------------------------------------------------------------------- /ethanol-reforming-Pt-Mo2N/bep-analysis.ipynb: -------------------------------------------------------------------------------- 1 | { 2 | "cells": [ 3 | { 4 | "cell_type": "markdown", 5 | "source": [ 6 | "This Jupyter notebook is also available on . If you make use of the notebook or the enclosed data, please cite:\n", 7 | "\n", 8 | "[1] S. R. Denny, Z. Lin, W. N. Porter, N. Artrith, J. G. Chen, *Applied Catalysis B: Environmental*, **312**, 121380 (2022).
\n", 9 | "[2] N. Artrith, Z. Lin, J.G. Chen, *ACS Catalysis* **10**, 2020, 9438–9444.
\n", 10 | "[3] H. Li, E.J. Evans, C. B. Mullins, G. Henkelman, *J. Phys. Chem. C* **122**, 2018, 22024–22032.\n", 11 | "\n", 12 | "Contact information: Nongnuch Artrith ().\n", 13 | "\n", 14 | "### Estimation of transition-state energies\n", 15 | "\n", 16 | "A Brønsted-Evans-Polanyi (BEP) model is used to estimate the transition-state energies ($E_{\\mathrm{TS}}$) for reactions over Pt/Mo2N(111)." 17 | ], 18 | "metadata": {} 19 | }, 20 | { 21 | "cell_type": "code", 22 | "source": [ 23 | "import pandas as pd\n", 24 | "import numpy as np\n", 25 | "import matplotlib.pyplot as plt\n", 26 | "%matplotlib inline" 27 | ], 28 | "outputs": [], 29 | "execution_count": 1, 30 | "metadata": { 31 | "execution": { 32 | "iopub.execute_input": "2021-09-22T14:17:10.807Z", 33 | "iopub.status.busy": "2021-09-22T14:17:10.800Z", 34 | "iopub.status.idle": "2021-09-22T14:17:10.815Z", 35 | "shell.execute_reply": "2021-09-22T14:17:10.823Z" 36 | }, 37 | "inputHidden": false, 38 | "outputHidden": false 39 | } 40 | }, 41 | { 42 | "cell_type": "markdown", 43 | "source": [ 44 | "Reference data for reaction steps within the reaction network of the ethanol reforming reaction is loaded. The data was compiled from references [2] and [3]." 45 | ], 46 | "metadata": {} 47 | }, 48 | { 49 | "cell_type": "code", 50 | "source": [ 51 | "data = pd.read_csv(\"database-dft.csv\")\n", 52 | "data" 53 | ], 54 | "outputs": [ 55 | { 56 | "output_type": "execute_result", 57 | "execution_count": 2, 58 | "data": { 59 | "text/html": "
\n\n\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n
SurfaceReactionInitialFinalErEaE_TS
0Pt(111)*CH3CH2O → *CH3 + *CH2O0.57710.3991-0.17802.21382.7909
1Pt(111)*CH3CHO → *CH3 + *CHO0.60680.5283-0.07841.39712.0038
2Pt(111)*CH2CH2O → *CH2 + *CH2O0.90861.01470.10611.65212.5607
3Pt(111)*CH3CO → *CH3 + *CO0.2367-0.0195-0.25621.78732.0240
4Pt(111)*CH2CHO → *CH2 + *CHO0.90650.8928-0.01371.38682.2932
........................
96Pd(111)*CH2CHO → *CH2 + *CHO1.43002.05000.62001.63003.0600
97Pd(111)*CHCH2O → *CHCH2 + *O2.18002.18000.00001.06003.2400
98Pd(111)*CHCH2O → *CH + *CH2O2.19001.8400-0.35000.92003.1100
99Pd(111)*CH2CO → *CH2C + *O1.58002.37000.79001.77003.3500
100Pd(111)*CH2CO → *CH2 + *CO1.58001.0000-0.58000.52002.1000
\n

101 rows × 7 columns

\n
", 60 | "text/plain": " Surface Reaction Initial Final Er Ea E_TS\n0 Pt(111) *CH3CH2O → *CH3 + *CH2O 0.5771 0.3991 -0.1780 2.2138 2.7909\n1 Pt(111) *CH3CHO → *CH3 + *CHO 0.6068 0.5283 -0.0784 1.3971 2.0038\n2 Pt(111) *CH2CH2O → *CH2 + *CH2O 0.9086 1.0147 0.1061 1.6521 2.5607\n3 Pt(111) *CH3CO → *CH3 + *CO 0.2367 -0.0195 -0.2562 1.7873 2.0240\n4 Pt(111) *CH2CHO → *CH2 + *CHO 0.9065 0.8928 -0.0137 1.3868 2.2932\n.. ... ... ... ... ... ... ...\n96 Pd(111) *CH2CHO → *CH2 + *CHO 1.4300 2.0500 0.6200 1.6300 3.0600\n97 Pd(111) *CHCH2O → *CHCH2 + *O 2.1800 2.1800 0.0000 1.0600 3.2400\n98 Pd(111) *CHCH2O → *CH + *CH2O 2.1900 1.8400 -0.3500 0.9200 3.1100\n99 Pd(111) *CH2CO → *CH2C + *O 1.5800 2.3700 0.7900 1.7700 3.3500\n100 Pd(111) *CH2CO → *CH2 + *CO 1.5800 1.0000 -0.5800 0.5200 2.1000\n\n[101 rows x 7 columns]" 61 | }, 62 | "metadata": {} 63 | } 64 | ], 65 | "execution_count": 2, 66 | "metadata": { 67 | "execution": { 68 | "iopub.execute_input": "2021-09-22T14:17:12.416Z", 69 | "iopub.status.busy": "2021-09-22T14:17:12.411Z", 70 | "iopub.status.idle": "2021-09-22T14:17:12.518Z", 71 | "shell.execute_reply": "2021-09-22T14:17:12.526Z" 72 | }, 73 | "jupyter": { 74 | "outputs_hidden": false, 75 | "source_hidden": false 76 | }, 77 | "nteract": { 78 | "transient": { 79 | "deleting": false 80 | } 81 | } 82 | } 83 | }, 84 | { 85 | "cell_type": "markdown", 86 | "source": [ 87 | "Fit of the BEP model to the reference data." 88 | ], 89 | "metadata": {} 90 | }, 91 | { 92 | "cell_type": "code", 93 | "source": [ 94 | "Er = data['Er'].values\n", 95 | "Ea = data['Ea'].values\n", 96 | "c0, c1 = np.polyfit(Er, Ea, 1)" 97 | ], 98 | "outputs": [], 99 | "execution_count": 3, 100 | "metadata": { 101 | "execution": { 102 | "iopub.execute_input": "2021-09-22T14:17:13.961Z", 103 | "iopub.status.busy": "2021-09-22T14:17:13.958Z", 104 | "iopub.status.idle": "2021-09-22T14:17:14.168Z", 105 | "shell.execute_reply": "2021-09-22T14:17:14.181Z" 106 | }, 107 | "jupyter": { 108 | "outputs_hidden": false, 109 | "source_hidden": false 110 | }, 111 | "nteract": { 112 | "transient": { 113 | "deleting": false 114 | } 115 | } 116 | } 117 | }, 118 | { 119 | "cell_type": "markdown", 120 | "source": [ 121 | "Visualization of the correlation of predicted transition-state energies compared to the reference energies." 122 | ], 123 | "metadata": {} 124 | }, 125 | { 126 | "cell_type": "code", 127 | "source": [ 128 | "line = np.poly1d([c0, c1])\n", 129 | "E_TS_predict = line(data['Er'].values) + data['Initial'].values\n", 130 | "fig, ax = plt.subplots(figsize=(6,6))\n", 131 | "ax.tick_params(labelsize=16)\n", 132 | "ax.set_xlim(0, 6)\n", 133 | "ax.set_ylim(0, 6)\n", 134 | "ax.set_xlabel(\"Reference $E_{\\mathrm{TS}}$ (eV)\", fontsize=16)\n", 135 | "ax.set_ylabel(\"BEP $E_{\\mathrm{TS}}$ (eV)\", fontsize=16)\n", 136 | "ax.scatter(data['E_TS'].values, E_TS_predict)\n", 137 | "ax.plot([0, 6], [0, 6], c='r')\n", 138 | "plt.show()" 139 | ], 140 | "outputs": [ 141 | { 142 | "output_type": "display_data", 143 | "data": { 144 | "image/png": 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" 146 | }, 147 | "metadata": { 148 | "needs_background": "light" 149 | } 150 | } 151 | ], 152 | "execution_count": 4, 153 | "metadata": { 154 | "execution": { 155 | "iopub.execute_input": "2021-09-22T14:17:11.313Z", 156 | "iopub.status.busy": "2021-09-22T14:17:11.305Z", 157 | "iopub.status.idle": "2021-09-22T14:17:11.340Z", 158 | "shell.execute_reply": "2021-09-22T14:17:11.346Z" 159 | }, 160 | "jupyter": { 161 | "outputs_hidden": false, 162 | "source_hidden": false 163 | }, 164 | "nteract": { 165 | "transient": { 166 | "deleting": false 167 | } 168 | } 169 | } 170 | }, 171 | { 172 | "cell_type": "markdown", 173 | "source": [ 174 | "Prediction of the transition-state energies for the four reactions over Pt/Mo2N(111) that are discussed in the main manuscript. All energies are in eV." 175 | ], 176 | "metadata": {} 177 | }, 178 | { 179 | "cell_type": "code", 180 | "source": [ 181 | "df = pd.DataFrame(\n", 182 | " columns=['Reaction', 'Initial', 'Final'],\n", 183 | " data=[\n", 184 | " ['I', 0.4797, 1.0981],\n", 185 | " ['II', 0.0730, 0.8849],\n", 186 | " ['III', 1.2030, 1.3648],\n", 187 | " ['IV', 0.4587, 0.3731]\n", 188 | " ]\n", 189 | ")\n", 190 | "\n", 191 | "df['Er'] = df['Final'] - df['Initial']\n", 192 | "df['Ea'] = c0 + c1*df['Er']\n", 193 | "df['E_TS'] = df['Initial'] + df['Ea']\n", 194 | "\n", 195 | "df.round(2)" 196 | ], 197 | "outputs": [ 198 | { 199 | "output_type": "execute_result", 200 | "execution_count": 5, 201 | "data": { 202 | "text/html": "
\n\n\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n
ReactionInitialFinalErEaE_TS
0I0.481.100.621.361.84
1II0.070.880.811.611.69
2III1.201.360.160.771.97
3IV0.460.37-0.090.450.91
\n
", 203 | "text/plain": " Reaction Initial Final Er Ea E_TS\n0 I 0.48 1.10 0.62 1.36 1.84\n1 II 0.07 0.88 0.81 1.61 1.69\n2 III 1.20 1.36 0.16 0.77 1.97\n3 IV 0.46 0.37 -0.09 0.45 0.91" 204 | }, 205 | "metadata": {} 206 | } 207 | ], 208 | "execution_count": 5, 209 | "metadata": {} 210 | } 211 | ], 212 | "metadata": { 213 | "interpreter": { 214 | "hash": "fa97f1dcb59bb154421c5e93beb40b4fe97d9867222f7b6218b1f213b62f9917" 215 | }, 216 | "kernel_info": { 217 | "name": "python3" 218 | }, 219 | "kernelspec": { 220 | "display_name": "Python 3", 221 | "language": "python", 222 | "name": "python3" 223 | }, 224 | "language_info": { 225 | "name": "python", 226 | "version": "3.8.8", 227 | "mimetype": "text/x-python", 228 | "codemirror_mode": { 229 | "name": "ipython", 230 | "version": 3 231 | }, 232 | "pygments_lexer": "ipython3", 233 | "nbconvert_exporter": "python", 234 | "file_extension": ".py" 235 | }, 236 | "nteract": { 237 | "version": "0.28.0" 238 | } 239 | }, 240 | "nbformat": 4, 241 | "nbformat_minor": 1 242 | } 243 | -------------------------------------------------------------------------------- /ethanol-reforming-Pt-Mo2N/database-dft.csv: -------------------------------------------------------------------------------- 1 | Surface,Reaction,Initial,Final,Er,Ea,E_TS 2 | Pt(111),*CH3CH2O → *CH3 + *CH2O,0.5771,0.3991,-0.178,2.2138,2.7909 3 | Pt(111),*CH3CHO → *CH3 + *CHO,0.6068,0.5283,-0.0784,1.3971,2.0038 4 | Pt(111),*CH2CH2O → *CH2 + *CH2O,0.9086,1.0147,0.1061,1.6521,2.5607 5 | Pt(111),*CH3CO → *CH3 + *CO,0.2367,-0.0195,-0.2562,1.7873,2.024 6 | Pt(111),*CH2CHO → *CH2 + *CHO,0.9065,0.8928,-0.0137,1.3868,2.2932 7 | Pt(111),*CHCH2O → *CH + *CH2O,1.4296,1.3776,-0.052,1.5749,3.0045 8 | Pt(111),*CH2CO → *CH2 + *CO,0.7565,0.5358,-0.2206,1.064,1.8205 9 | Pt(111),*CH3CH2O → *CH3CH2 + *O,0.5771,0.4793,-0.0978,1.6864,2.2635 10 | Pt(111),*CH3CHO → *CH3CH + *O,0.6068,1.0438,0.437,1.5641,2.1708 11 | Pt(111),*CH2CH2O → *CH2CH2 + *O,0.9086,1.0343,0.1257,1.0563,1.9649 12 | Pt(111),*CH3CO → *CH3C + *O,0.2367,0.8748,0.6381,2.1519,2.3886 13 | Pt(111),*CH2CHO → *CH2CH + *O,0.9065,1.4083,0.5018,1.6972,2.6037 14 | Pt(111),*CHCH2O → *CHCH2 + *O,1.4296,1.748,0.3184,1.4616,2.8911 15 | Pt(111),*CH2CO → *CH2C + *O,0.7565,1.7179,0.9614,2.2835,3.04 16 | Pt(100),*CH3CH2O → *CH3 + *CH2O,0.0864,0.26,0.1736,2.9793,3.0657 17 | Pt(100),*CH3CHO → *CH3 + *CHO,0.3915,0.0833,-0.3082,1.1506,1.5421 18 | Pt(100),*CH2CH2O → *CH2 + *CH2O,1.0732,0.5027,-0.5705,0.5304,1.6035 19 | Pt(100),*CH3CO → *CH3 + *CO,-0.0157,-0.2336,-0.218,1.5726,1.557 20 | Pt(100),*CH2CHO → *CH2 + *CHO,0.7547,0.4935,-0.2612,1.6535,2.4082 21 | Pt(100),*CHCH2O → *CH + *CH2O,0.664,1.2636,0.5996,1.5536,2.2176 22 | Pt(100),*CH2CO → *CH2 + *CO,0.6813,0.0181,-0.6633,1.1782,1.8596 23 | Pt(100),*CH3CH2O → *CH3CH2 + *O,0.0864,0.4,0.3137,1.8563,1.9427 24 | Pt(100),*CH3CHO → *CH3CH + *O,0.3915,1.0164,0.6249,1.0269,1.4184 25 | Pt(100),*CH2CH2O → *CH2CH2 + *O,1.0732,0.6756,-0.3976,1.3051,2.3783 26 | Pt(100),*CH3CO → *CH3C + *O,-0.0157,0.9763,0.992,1.1769,1.1613 27 | Pt(100),*CH2CHO → *CH2CH + *O,0.7547,1.3762,0.6215,2.1877,2.9423 28 | Pt(100),*CHCH2O → *CHCH2 + *O,0.664,1.5289,0.8649,1.4817,2.1457 29 | Pt(100),*CH2CO → *CH2C + *O,0.6813,2.099,1.4177,1.6493,2.3307 30 | Pt-Ni-Pt(111),*CH3CO → *CH3 + *CO,0.6273,0.5693,-0.058,1.558,2.1853 31 | Pt-Ni-Pt(111),*CH2CHO → *CH2 + *CHO,1.2521,1.6868,0.4347,1.796,3.0481 32 | Pt-Ni-Pt(111),*CHCH2O → *CH + *CH2O,2.058,2.0611,0.0031,1.478,3.536 33 | Pt-Ni-Pt(111),*CH3CH2O → *CH3CH2 + *O,0.7582,0.1434,-0.6148,1.8873,2.6455 34 | Pt-Ni-Pt(111),*CH3CO → *CH3C + *O,0.6273,1.8668,1.2395,2.4405,3.0678 35 | Pt-Ni-Pt(111),*CH2CHO → *CH2CH + *O,1.2521,2.4435,1.1914,2.731,3.9831 36 | Pt-Ni-Pt(111),*CH2CO → *CH2C + *O,1.3187,2.7178,1.3991,2.908,4.2267 37 | Ni-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,-0.5303,-0.9524,-0.4221,0.954,0.4237 38 | Ni-Pt-Pt(111),*CH3CO → *CH3 + *CO,-0.2382,-0.8449,-0.6067,1.0554,0.8172 39 | Ni-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,-0.1366,-0.1891,-0.0525,0.925,0.7884 40 | Ni-Pt-Pt(111),*CHCH2O → *CH + *CH2O,0.2829,-0.3591,-0.6419,0.1792,0.4621 41 | Ni-Pt-Pt(111),*CH2CO → *CH2 + *CO,0.5864,-0.3131,-0.8994,0.509,1.0954 42 | Ni-Pt-Pt(111),*CH3CHO → *CH3CH + *O,-0.5303,-0.9558,-0.4255,1.1268,0.5965 43 | Ni-Pt-Pt(111),*CH3CO → *CH3C + *O,-0.2382,-1.2013,-0.9631,0.6334,0.3952 44 | Ni-Pt-Pt(111),*CH2CHO → *CH2CH + *O,-0.1366,-0.9578,-0.8212,0.952,0.8154 45 | Ni-Pt-Pt(111),*CH2CO → *CH2C + *O,0.5864,-0.7332,-1.3196,0.4457,1.0321 46 | Cu-Pt-Pt(111),*CH3CO → *CH3 + *CO,0.7059,2.3669,1.661,1.661,2.3669 47 | Cu-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,0.5158,2.403,1.8872,1.8872,2.403 48 | Cu-Pt-Pt(111),*CHCH2O → *CH + *CH2O,2.0088,2.7528,0.744,0.744,2.7528 49 | Cu-Pt-Pt(111),*CH2CO → *CH2 + *CO,1.4318,2.9658,1.534,1.534,2.9658 50 | Cu-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,-0.6443,1.6318,2.2761,2.276,1.6317 51 | Cu-Pt-Pt(111),*CH3CHO → *CH3CH + *O,0.5202,2.1252,1.605,1.605,2.1252 52 | Cu-Pt-Pt(111),*CH3CO → *CH3C + *O,0.7059,2.4719,1.766,1.766,2.4719 53 | Cu-Pt-Pt(111),*CH2CHO → *CH2CH + *O,0.5158,3.8498,3.334,3.334,3.8498 54 | Cu-Pt-Pt(111),*CH2CO → *CH2C + *O,1.4318,2.9568,1.525,1.525,2.9568 55 | Pt-Cu-Pt(111),*CH2CH2O → *CH2 + *CH2O,1.4395,2.9425,1.503,1.503,2.9425 56 | Pt-Cu-Pt(111),*CH3CO → *CH3 + *CO,0.5163,2.1663,1.65,1.65,2.1663 57 | Pt-Cu-Pt(111),*CH2CO → *CH2 + *CO,1.0929,1.2619,0.169,1.221,2.3139 58 | Pt-Cu-Pt(111),*CH3CO → *CH3C + *O,0.5163,2.8053,2.289,2.289,2.8053 59 | Pt-Cu-Pt(111),*CH2CHO → *CH2CH + *O,1.3624,2.2673,0.9049,2.58,3.9424 60 | Pt-Cu-Pt(111),*CH2CO → *CH2C + *O,1.0929,2.5397,1.4468,3.076,4.1689 61 | Pd1Au2(111),*CH3CH2O → *CH3CH2 + *O,1.29,2.62,1.33,2.02,3.31 62 | Pd1Au2(111),*CH3CH2O → *CH3 + *CH2O,1.29,2.17,0.88,2.01,3.3 63 | Pd1Au2(111),*CH3CHO → *CH3CH + *O,1.07,3.73,2.66,3.26,4.33 64 | Pd1Au2(111),*CH3CHO → *CH3 + *CHO,1.06,2.21,1.15,2.39,3.45 65 | Pd1Au2(111),*CH2CH2O → *CH2CH2 + *O,2.43,3.27,0.84,1.57,4 66 | Pd1Au2(111),*CH2CH2O → *CH2 + *CH2O,2.43,3.37,0.94,1.66,4.09 67 | Pd1Au2(111),*CH3CO → *CH3C + *O,1.25,3.91,2.66,3.37,4.62 68 | Pd1Au2(111),*CH3CO → *CH3 + *CO,1.25,2.05,0.8,1.67,2.92 69 | Pd1Au2(111),*CH2CHO → *CH2CH + *O,2.47,4.22,1.75,2.1,4.57 70 | Pd1Au2(111),*CH2CHO → *CH2 + *CHO,2.46,3.42,0.96,1.82,4.28 71 | Pd1Au2(111),*CHCH2O → *CHCH2 + *O,3.39,4.69,1.3,2.02,5.41 72 | Pd1Au2(111),*CHCH2O → *CH + *CH2O,3.39,3.69,0.3,1.09,4.48 73 | Pd1Au2(111),*CH2CO → *CH2C + *O,2.4,4.83,2.43,2.98,5.38 74 | Pd1Au2(111),*CH2CO → *CH2 + *CO,2.4,3.2,0.8,1.54,3.94 75 | Pd2Au1(111),*CH3CH2O → *CH3CH2 + *O,0.96,1.93,0.97,1.59,2.55 76 | Pd2Au1(111),*CH3CH2O → *CH3 + *CH2O,0.96,1.45,0.49,1.68,2.64 77 | Pd2Au1(111),*CH3CHO → *CH3CH + *O,0.9,2.65,1.75,2.36,3.26 78 | Pd2Au1(111),*CH3CHO → *CH3 + *CHO,0.9,1.56,0.66,1.77,2.67 79 | Pd2Au1(111),*CH2CH2O → *CH2CH2 + *O,1.87,2.05,0.18,0.97,2.84 80 | Pd2Au1(111),*CH2CH2O → *CH2 + *CH2O,1.87,2.76,0.89,1.64,3.51 81 | Pd2Au1(111),*CH3CO → *CH3C + *O,0.89,2.61,1.72,2.4,3.29 82 | Pd2Au1(111),*CH3CO → *CH3 + *CO,0.89,0.87,-0.02,0.84,1.73 83 | Pd2Au1(111),*CH2CHO → *CH2CH + *O,1.43,3.12,1.69,2.47,3.9 84 | Pd2Au1(111),*CH2CHO → *CH2 + *CHO,1.42,2.37,0.95,1.8,3.22 85 | Pd2Au1(111),*CHCH2O → *CHCH2 + *O,2.59,3.32,0.73,1.76,4.35 86 | Pd2Au1(111),*CHCH2O → *CH + *CH2O,2.59,2.47,-0.12,0.99,3.58 87 | Pd2Au1(111),*CH2CO → *CH2C + *O,1.64,3.35,1.71,2.8,4.44 88 | Pd2Au1(111),*CH2CO → *CH2 + *CO,1.64,2.01,0.37,0.99,2.63 89 | Pd(111),*CH3CH2O → *CH3CH2 + *O,0.65,1.04,0.39,1.28,1.93 90 | Pd(111),*CH3CH2O → *CH3 + *CH2O,0.65,1.56,0.91,1.93,2.58 91 | Pd(111),*CH3CHO → *CH3CH + *O,1.09,1.63,0.54,1.43,2.52 92 | Pd(111),*CH3CHO → *CH3 + *CHO,1.08,1.34,0.26,1.52,2.6 93 | Pd(111),*CH2CH2O → *CH2CH2 + *O,1.64,1.74,0.1,0.49,2.13 94 | Pd(111),*CH2CH2O → *CH2 + *CH2O,1.64,1.72,0.08,0.71,2.35 95 | Pd(111),*CH3CO → *CH3C + *O,0.96,1.34,0.38,1.45,2.41 96 | Pd(111),*CH3CO → *CH3 + *CO,0.96,0.3,-0.66,0.5,1.46 97 | Pd(111),*CH2CHO → *CH2CH + *O,1.44,1.98,0.54,1.67,3.11 98 | Pd(111),*CH2CHO → *CH2 + *CHO,1.43,2.05,0.62,1.63,3.06 99 | Pd(111),*CHCH2O → *CHCH2 + *O,2.18,2.18,0,1.06,3.24 100 | Pd(111),*CHCH2O → *CH + *CH2O,2.19,1.84,-0.35,0.92,3.11 101 | Pd(111),*CH2CO → *CH2C + *O,1.58,2.37,0.79,1.77,3.35 102 | Pd(111),*CH2CO → *CH2 + *CO,1.58,1,-0.58,0.52,2.1 -------------------------------------------------------------------------------- /ethanol-reforming/01-activation-energy-model.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python 2 | 3 | """ 4 | Construct ML Model 1 for predicting transition-state energies from 5 | thermochemical DFT data and chemical information. 6 | 7 | The model uses a combination of Random Forest Regression and Gaussian 8 | Process Regression. 9 | 10 | """ 11 | 12 | import argparse 13 | import pandas as pd 14 | import numpy as np 15 | 16 | import matplotlib.pyplot as plt 17 | from matplotlib.font_manager import FontProperties 18 | 19 | from sklearn.preprocessing import StandardScaler 20 | from sklearn.ensemble import RandomForestRegressor 21 | from sklearn.gaussian_process import GaussianProcessRegressor 22 | from sklearn.gaussian_process.kernels import RBF 23 | 24 | __author__ = "Nongnuch Artrith" 25 | __email__ = "nartrith@atomistic.net" 26 | __date__ = "2019-11-10" 27 | __version__ = "0.1" 28 | 29 | 30 | def plot_predictions(predictions, data): 31 | font = FontProperties() 32 | font.set_size(24) 33 | fig, ax = plt.subplots(figsize=(8, 8)) 34 | ax.tick_params(labelsize=24) 35 | surfaces = set(data['Surface']) 36 | for s in surfaces: 37 | idx = (data['Surface'] == s) 38 | ax.scatter(predictions[idx], data[idx]['E_TS'], label=s, s=120) 39 | ideal = np.linspace(0, np.max(data['E_TS']), 10) 40 | ax.plot(ideal, ideal, color='black') 41 | ax.set_xlabel('Predicted Transition State (eV)', fontproperties=font) 42 | ax.set_ylabel('Reference Transition State (eV)', fontproperties=font) 43 | font.set_size(16) 44 | ax.legend(loc='lower right', prop=font) 45 | plt.savefig('validation-TS-model-RFR+GPR.png', bbox_inches='tight') 46 | plt.savefig('validation-TS-model-RFR+GPR.pdf', bbox_inches='tight') 47 | 48 | 49 | def RFR(features, targets): 50 | model = RandomForestRegressor( 51 | max_depth=9, n_estimators=15, random_state=False, verbose=False) 52 | N = len(features) 53 | F = features 54 | T = targets.values 55 | predictions = [] 56 | errors = [] 57 | for i in range(N): 58 | idx = np.ones(N, dtype=bool) 59 | idx[i] = False 60 | model.fit(F[idx], T[idx]) 61 | prediction_i = model.predict([F[i]]) 62 | predictions.append(prediction_i) 63 | errors.append(prediction_i - T[i]) 64 | predictions = np.array(predictions) 65 | rmse = np.std(errors) 66 | mae = np.mean(np.abs(errors)) 67 | model.fit(F, T) 68 | return model, predictions, rmse, mae 69 | 70 | 71 | def GPR(features, targets): 72 | kernel = RBF(length_scale=2.0, length_scale_bounds=(1e-05, 100000.0)) 73 | model = GaussianProcessRegressor( 74 | kernel=kernel, alpha=0.05, random_state=False) 75 | N = len(features) 76 | F = features 77 | T = targets.values 78 | predictions = [] 79 | errors = [] 80 | for i in range(N): 81 | idx = np.ones(N, dtype=bool) 82 | idx[i] = False 83 | model.fit(F[idx], T[idx]) 84 | prediction_i = model.predict([F[i]]) 85 | predictions.append(prediction_i) 86 | errors.append(prediction_i - T[i]) 87 | predictions = np.array(predictions) 88 | rmse = np.std(errors) 89 | mae = np.mean(np.abs(errors)) 90 | model.fit(F, T) 91 | return model, predictions, rmse, mae 92 | 93 | 94 | def model(dft_data): 95 | data = pd.read_csv(dft_data) 96 | features_all = data[['d_NN(top)', 'd_NN(2nd)', 'EN(top)', 'EN(2nd)', 97 | 'Facet', 'Eads(CH3CH2OH)', 'N_H', 'Initial', 'Final']] 98 | targets_all = data['E_TS'] 99 | feature_scaler = StandardScaler().fit( 100 | np.array(features_all.values, dtype=np.float64)) 101 | features_all = feature_scaler.transform( 102 | np.array(features_all.values, dtype=np.float64)) 103 | select = (data['Facet'] == 1) & (data['has_TS'] == 1) 104 | features = features_all[select] 105 | targets = targets_all[select] 106 | 107 | # fit models and plot predictions 108 | model_rfr, predictions_rfr, rmse_rfr, mae_rfr = RFR(features, targets) 109 | model_gpr, predictions_gpr, rmse_gpr, mae_gpr = GPR(features, targets) 110 | predictions_mean = (predictions_rfr + predictions_gpr)/2.0 111 | plot_predictions(predictions_mean, data[select]) 112 | 113 | # print out uncertainty estimate 114 | rmse = np.std(predictions_mean[:, 0] - targets.values) 115 | mae = np.std(np.abs(predictions_mean[:, 0] - targets.values)) 116 | print("CV RMSE (RFR+GPR) = {}".format(rmse)) 117 | print("CV MAE (RFR+GPR) = {}".format(mae)) 118 | 119 | # use model to predict unknown transition-state energies 120 | sel_predict = (data['Facet'] == 1) & (data['has_TS'] == 0) 121 | TS_predict_rfr = model_rfr.predict(features_all[sel_predict]) 122 | TS_predict_gpr = model_gpr.predict(features_all[sel_predict]) 123 | TS_predict = (TS_predict_rfr + TS_predict_gpr)/2 124 | data2 = data.copy() 125 | data2.loc[sel_predict, 'E_TS'] = TS_predict 126 | data2[sel_predict].to_csv('predicted-TS-RF+GPR.csv', index=False) 127 | 128 | 129 | if (__name__ == "__main__"): 130 | 131 | parser = argparse.ArgumentParser( 132 | description=__doc__+"\n{} {}".format(__date__, __author__), 133 | formatter_class=argparse.RawDescriptionHelpFormatter) 134 | 135 | parser.add_argument( 136 | "dft_data", 137 | help="CSV file with DFT data.", 138 | default="database-dft.csv", 139 | nargs="?") 140 | 141 | args = parser.parse_args() 142 | 143 | model(args.dft_data) 144 | -------------------------------------------------------------------------------- /ethanol-reforming/02-activity-and-selectivity-model.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python 2 | 3 | """ 4 | Construct ML Model 2 for predicting catalytic activities and 5 | selectivities. 6 | 7 | The models are based on linear regression. 8 | 9 | """ 10 | 11 | import argparse 12 | import pandas as pd 13 | import numpy as np 14 | 15 | import matplotlib.pyplot as plt 16 | from matplotlib.font_manager import FontProperties 17 | 18 | from sklearn.preprocessing import StandardScaler 19 | from sklearn.linear_model import LinearRegression 20 | 21 | __author__ = "Nongnuch Artrith" 22 | __email__ = "nartrith@atomistic.net" 23 | __date__ = "2019-11-10" 24 | __version__ = "0.1" 25 | 26 | 27 | def plot_predictions(xval, yval, fname, xlabel="x", ylabel="y", 28 | axis_range=None): 29 | font = FontProperties() 30 | font.set_size(24) 31 | fig, ax = plt.subplots(figsize=(8, 8)) 32 | ax.tick_params(labelsize=24) 33 | ax.scatter(xval, yval, s=120) 34 | coeff = np.polyfit(xval, yval, 1) 35 | line = np.poly1d(coeff) 36 | ax.plot(xval, line(xval), '-') 37 | if axis_range is not None: 38 | range_min = min(np.min(xval), np.min(yval), axis_range[0]) 39 | range_max = max(np.max(xval), np.max(yval), axis_range[1]) 40 | else: 41 | range_min = min(np.min(xval), np.min(yval)) 42 | range_max = max(np.max(xval), np.max(yval)) 43 | ax.plot(np.linspace(range_min, range_max, 10), 44 | np.linspace(range_min, range_max, 10), '-') 45 | ax.set_xlabel("{}".format(xlabel), fontproperties=font) 46 | ax.set_ylabel("{}".format(ylabel), fontproperties=font) 47 | plt.savefig('{}.png'.format(fname), bbox_inches='tight') 48 | plt.savefig('{}.pdf'.format(fname), bbox_inches='tight') 49 | 50 | 51 | def combine_comp_expt(comp_data, expt_data, use_expt=True, surfaces=None): 52 | TS = {'Surface': [], 'TS_CC_1': [], 'TS_CC_2': [], 'TS_CC_3': [], 53 | 'TS_CC_4': [], 'TS_CC_5': [], 'TS_CC_6': [], 'TS_CC_7': [], 54 | 'TS_CO_8': [], 'TS_CO_9': [], 'TS_CO_11': [], 'TS_CO_12': [], 55 | 'TS_CO_14': [], 'ER_CC_1': [], 'ER_CC_2': [], 'ER_CC_3': [], 56 | 'ER_CC_4': [], 'ER_CC_5': [], 'ER_CC_6': [], 'ER_CC_7': [], 57 | 'ER_CO_8': [], 'ER_CO_9': [], 'ER_CO_11': [], 'ER_CO_12': [], 58 | 'ER_CO_14': []} 59 | if use_expt: 60 | if surfaces is None: 61 | surfaces = set(expt_data['Surface']) & set(comp_data['Surface']) 62 | TS.update({'Total Activity': [], 'Reforming Activity': [], 63 | 'Reforming': [], 'Decomposition': [], 'CH4': []}) 64 | elif surfaces is None: 65 | surfaces = set(comp_data['Surface']) - set(expt_data['Surface']) 66 | for s in surfaces: 67 | TS['Surface'].append(s) 68 | idx = (comp_data['Surface'] == s) & (comp_data['CO_or_CC'] == 1) 69 | TS['TS_CC_1'].append( 70 | float(comp_data[idx & (comp_data['ID'] == 1)]['E_TS'])) 71 | TS['TS_CC_2'].append( 72 | float(comp_data[idx & (comp_data['ID'] == 2)]['E_TS'])) 73 | TS['TS_CC_3'].append( 74 | float(comp_data[idx & (comp_data['ID'] == 3)]['E_TS'])) 75 | TS['TS_CC_4'].append( 76 | float(comp_data[idx & (comp_data['ID'] == 4)]['E_TS'])) 77 | TS['TS_CC_5'].append( 78 | float(comp_data[idx & (comp_data['ID'] == 5)]['E_TS'])) 79 | TS['TS_CC_6'].append( 80 | float(comp_data[idx & (comp_data['ID'] == 6)]['E_TS'])) 81 | TS['TS_CC_7'].append( 82 | float(comp_data[idx & (comp_data['ID'] == 7)]['E_TS'])) 83 | TS['ER_CC_1'].append( 84 | float(comp_data[idx & (comp_data['ID'] == 1)]['Er'])) 85 | TS['ER_CC_2'].append( 86 | float(comp_data[idx & (comp_data['ID'] == 2)]['Er'])) 87 | TS['ER_CC_3'].append( 88 | float(comp_data[idx & (comp_data['ID'] == 3)]['Er'])) 89 | TS['ER_CC_4'].append( 90 | float(comp_data[idx & (comp_data['ID'] == 4)]['Er'])) 91 | TS['ER_CC_5'].append( 92 | float(comp_data[idx & (comp_data['ID'] == 5)]['Er'])) 93 | TS['ER_CC_6'].append( 94 | float(comp_data[idx & (comp_data['ID'] == 6)]['Er'])) 95 | TS['ER_CC_7'].append( 96 | float(comp_data[idx & (comp_data['ID'] == 7)]['Er'])) 97 | idx = (comp_data['Surface'] == s) & (comp_data['CO_or_CC'] == 2) 98 | TS['TS_CO_8'].append( 99 | float(comp_data[idx & (comp_data['ID'] == 8)]['E_TS'])) 100 | TS['TS_CO_9'].append( 101 | float(comp_data[idx & (comp_data['ID'] == 9)]['E_TS'])) 102 | TS['TS_CO_11'].append( 103 | float(comp_data[idx & (comp_data['ID'] == 11)]['E_TS'])) 104 | TS['TS_CO_12'].append( 105 | float(comp_data[idx & (comp_data['ID'] == 12)]['E_TS'])) 106 | TS['TS_CO_14'].append( 107 | float(comp_data[idx & (comp_data['ID'] == 14)]['E_TS'])) 108 | TS['ER_CO_8'].append( 109 | float(comp_data[idx & (comp_data['ID'] == 8)]['Er'])) 110 | TS['ER_CO_9'].append( 111 | float(comp_data[idx & (comp_data['ID'] == 9)]['Er'])) 112 | TS['ER_CO_11'].append( 113 | float(comp_data[idx & (comp_data['ID'] == 11)]['Er'])) 114 | TS['ER_CO_12'].append( 115 | float(comp_data[idx & (comp_data['ID'] == 12)]['Er'])) 116 | TS['ER_CO_14'].append( 117 | float(comp_data[idx & (comp_data['ID'] == 14)]['Er'])) 118 | if use_expt: 119 | idx = (expt_data['Surface'] == s) 120 | TS['Total Activity'].append( 121 | float(expt_data[idx]['Total Activity'])) 122 | TS['Reforming Activity'].append( 123 | float(expt_data[idx]['Total Activity']) 124 | * float(expt_data[idx]['Reforming'])) 125 | TS['Reforming'].append(float(expt_data[idx]['Reforming'])) 126 | TS['Decomposition'].append(float(expt_data[idx]['Decomposition'])) 127 | TS['CH4'].append(float(expt_data[idx]['CH4'])) 128 | return pd.DataFrame(TS) 129 | 130 | 131 | def linear_model(features, targets): 132 | model = LinearRegression() 133 | N = len(features) 134 | F = features 135 | T = targets 136 | predictions = [] 137 | errors = [] 138 | for i in range(N): 139 | idx = np.ones(N, dtype=bool) 140 | idx[i] = False 141 | model.fit(F[idx], T[idx]) 142 | prediction_i = model.predict([F[i]]) 143 | predictions.append(prediction_i) 144 | errors.append(prediction_i - T[i]) 145 | predictions = np.array(predictions).T[0] 146 | rmse = np.std(errors) 147 | mae = np.mean(np.abs(errors)) 148 | model.fit(F, T) 149 | return model, predictions, rmse, mae 150 | 151 | 152 | def logit_selectivity_model(features, targets): 153 | def f_tgt(t): 154 | a = 10.0 155 | x = (t*0.98 + 0.01) 156 | return np.log(x/(1 - x))/a 157 | 158 | def f_prd(p): 159 | a = 10.0 160 | x = 1/(1 + np.exp(-a*p)) 161 | return (x - 0.01)/0.98 162 | 163 | feature_scaler = StandardScaler().fit(np.array(features, dtype=np.float64)) 164 | F = feature_scaler.transform(np.array(features, dtype=np.float64)) 165 | T = f_tgt(targets) 166 | model, predictions, rmse, mae = linear_model(F, T) 167 | return model, f_prd(predictions), f_prd 168 | 169 | 170 | def model(dft_data, transition_state_data, experimental_data): 171 | comp_data_all = pd.read_csv(dft_data) 172 | comp_data = comp_data_all[comp_data_all['has_TS'] == 1] 173 | predict_data = pd.read_csv(transition_state_data) 174 | combined_data = pd.concat([comp_data, predict_data]) 175 | expt_data = pd.read_csv(experimental_data) 176 | data = combine_comp_expt(combined_data, expt_data) 177 | 178 | # model for reforming activity 'a' 179 | sel_features_a = ['TS_CC_2', 'TS_CO_8', 'ER_CO_8'] 180 | features = data[sel_features_a].values 181 | targets = data['Reforming Activity'].values 182 | model_a, predictions_a, rmse_a, mae_a = linear_model(features, targets) 183 | plot_predictions(targets, predictions_a, 184 | "validation-reforming-activity-model", 185 | xlabel="Activity from Experiment (ml)", 186 | ylabel="Predicted Reforming Activity (ml)") 187 | print("Reforming Activity Model:") 188 | print(" CV RMSE = {}".format(rmse_a)) 189 | print(" CV MAE = {}".format(mae_a)) 190 | 191 | # predict unknown reforming activities 192 | surfaces = ['Pt(111)', 'Sc-Pt-Pt(111)', 'Pt-Sc-Pt(111)', 193 | 'Ti-Pt-Pt(111)', 'Pt-Ti-Pt(111)', 'V-Pt-Pt(111)', 194 | 'Pt-V-Pt(111)', 'Cr-Pt-Pt(111)', 'Pt-Cr-Pt(111)', 195 | 'Mn-Pt-Pt(111)', 'Pt-Mn-Pt(111)', 'Fe-Pt-Pt(111)', 196 | 'Pt-Fe-Pt(111)', 'Co-Pt-Pt(111)', 'Pt-Co-Pt(111)', 197 | 'Ni-Pt-Pt(111)', 'Pt-Ni-Pt(111)', 'Cu-Pt-Pt(111)', 198 | 'Pt-Cu-Pt(111)', 'Zn-Pt-Pt(111)', 'Pt-Zn-Pt(111)'] 199 | data_noexpt = combine_comp_expt( 200 | combined_data, expt_data, use_expt=False, surfaces=surfaces) 201 | features = data_noexpt[sel_features_a].values 202 | predictions = model_a.predict(features) 203 | out = pd.DataFrame({"Predicted Reforming Activity": predictions, 204 | "Surface": data_noexpt['Surface']}) 205 | out.to_csv('predicted-reforming-activity.csv', index=False) 206 | 207 | # model for total activity 'A' 208 | sel_features_A = ['TS_CC_6', 'TS_CO_8', 'ER_CC_4', 'ER_CC_5'] 209 | features = data[sel_features_A].values 210 | targets = data['Total Activity'].values 211 | model_A, predictions_A, rmse_A, mae_A = linear_model(features, targets) 212 | 213 | # reforming selectivity 'S = a/A' 214 | reforming_activity = model_a.predict(data[sel_features_a].values) 215 | total_activity = model_A.predict(data[sel_features_A].values) 216 | selectivity = reforming_activity/total_activity 217 | plot_predictions(data['Reforming'], selectivity, 218 | "validation-reforming-selectivity-from-total-activity", 219 | xlabel="Selectivity from Experiment", 220 | ylabel="Predicted Selectivity") 221 | 222 | # predict unknown selectivities with S model 1 223 | reforming_activity = model_a.predict(data_noexpt[sel_features_a].values) 224 | total_activity = model_A.predict(data_noexpt[sel_features_A].values) 225 | selectivity = reforming_activity/total_activity 226 | out = pd.DataFrame({"Predicted Reforming Selectivity": selectivity, 227 | "Surface": data_noexpt['Surface']}) 228 | out.to_csv('predicted-reforming-selectivity-from-total-activity.csv', 229 | index=False) 230 | 231 | # logit selectivity model 232 | sel_features_S = ['TS_CC_2', 'TS_CC_3', 'ER_CC_2', 'ER_CC_4'] 233 | features = data[sel_features_S].values 234 | targets = data['Reforming'].values 235 | model_S, predictions_S, f_prd = logit_selectivity_model(features, targets) 236 | plot_predictions(targets, predictions_S, 237 | "validation-reforming-selectivity-logit", 238 | xlabel="Selectivity from Experiment", 239 | ylabel="Predicted Selectivity", 240 | axis_range=[0, 1]) 241 | 242 | # predict unknown selectivities with S model 2 243 | features = data_noexpt[sel_features_S].values 244 | predictions = f_prd(model_S.predict(features)) 245 | out = pd.DataFrame({"Predicted Reforming Selectivity": predictions, 246 | "Surface": data_noexpt['Surface']}) 247 | out.to_csv('predicted-reforming-selectivity-logit.csv', index=False) 248 | 249 | 250 | if (__name__ == "__main__"): 251 | 252 | parser = argparse.ArgumentParser( 253 | description=__doc__+"\n{} {}".format(__date__, __author__), 254 | formatter_class=argparse.RawDescriptionHelpFormatter) 255 | 256 | parser.add_argument( 257 | "dft_data", 258 | help="CSV file with DFT data.", 259 | default="database-dft.csv", 260 | nargs="?") 261 | 262 | parser.add_argument( 263 | "transition_state_data", 264 | help="CSV file with transition-state data from Model 1.", 265 | default="predicted-TS-RF+GPR.csv", 266 | nargs="?") 267 | 268 | parser.add_argument( 269 | "experimental_data", 270 | help="CSV file with data from experimental characterization.", 271 | default="database-experiment.csv", 272 | nargs="?") 273 | 274 | args = parser.parse_args() 275 | 276 | model(args.dft_data, args.transition_state_data, args.experimental_data) 277 | -------------------------------------------------------------------------------- /ethanol-reforming/README.md: -------------------------------------------------------------------------------- 1 | # Prediction of Ethanol Reforming Activity and Selectivity 2 | 3 | This model is described in detail in: 4 | 5 | N. Artrith*, Z. Lin, and J. G Chen,
6 | Predicting the Activity and Selectivity of Bimetallic Metal Catalysts for Ethanol Reforming using Machine Learning,
7 | *ACS Catal.* 2020, **10**, 9438−9444, DOI: https://doi.org/10.1021/acscatal.0c02089 8 | 9 | Please cite this reference if you make use of any parts of the source code or model. 10 | 11 | *Contact: nartrith@atomistic.net 12 | 13 | The scripts `01-activation-energy-model.py` and 14 | `02-activity-and-selectivity-model.py` have to be run sequentially. The 15 | first script predicts transition-state energies based on DFT 16 | thermochemical data. The second script predicts reforming activities 17 | and selectivities based on the transition-state energies from script 1. 18 | 19 | ## 01-activation-energy-model.py 20 | 21 | usage: 01-activation-energy-model.py [-h] [dft_data] 22 | 23 | Construct ML Model 1 for predicting transition-state energies from 24 | thermochemical DFT data and chemical information. 25 | 26 | The model uses a combination of Random Forest Regression and Gaussian 27 | Process Regression. 28 | 29 | 2019-11-10 Nongnuch Artrith 30 | 31 | positional arguments: 32 | dft_data CSV file with DFT data. 33 | 34 | optional arguments: 35 | -h, --help show this help message and exit 36 | 37 | ## 02-activity-and-selectivity-model.py 38 | 39 | usage: 02-activity-and-selectivity-model.py [-h] 40 | [dft_data] [transition_state_data] 41 | [experimental_data] 42 | 43 | Construct ML Model 2 for predicting catalytic activities and 44 | selectivities. 45 | 46 | The models are based on linear regression. 47 | 48 | 2019-11-10 Nongnuch Artrith 49 | 50 | positional arguments: 51 | dft_data CSV file with DFT data. 52 | transition_state_data 53 | CSV file with transition-state data from Model 1. 54 | experimental_data CSV file with data from experimental characterization. 55 | 56 | optional arguments: 57 | -h, --help show this help message and exit 58 | 59 | ## Example Output 60 | 61 | $ ./01-activation-energy-model.py 62 | CV RMSE (RFR+GPR) = 0.31367854134356526 63 | CV MAE (RFR+GPR) = 0.19685553022494306 64 | $ ./02-activity-and-selectivity-model.py 65 | Reforming Activity Model: 66 | CV RMSE = 0.00360602875964415 67 | CV MAE = 0.0033449441185262325 68 | 69 | ## Generated Output Files 70 | 71 | **Output from script 1** 72 | 73 | * validation-TS-model-RFR+GPR.png 74 | * validation-TS-model-RFR+GPR.pdf 75 | * predicted-TS-RF+GPR.csv 76 | 77 | **Output from script 2** 78 | 79 | * validation-reforming-activity-model.png 80 | * validation-reforming-activity-model.pdf 81 | * predicted-reforming-activity.csv 82 | * validation-reforming-selectivity-from-total-activity.png 83 | * validation-reforming-selectivity-from-total-activity.pdf 84 | * predicted-reforming-selectivity-from-total-activity.csv 85 | * validation-reforming-selectivity-logit.png 86 | * validation-reforming-selectivity-logit.pdf 87 | * predicted-reforming-selectivity-logit.csv 88 | -------------------------------------------------------------------------------- /ethanol-reforming/database-dft.csv: -------------------------------------------------------------------------------- 1 | Surface,Reaction,d_NN(top),d_NN(2nd),d_NN(bulk),EN(top),EN(2nd),Facet,ID,CO_or_CC,Eads(CH3CH2OH),N_H,Initial,Final,Er,Ea,E_TS,has_TS 2 | Pt(111),*CH3CH2O → *CH3 + *CH2O,277,277,277,2.28,2.28,1,1,1,-0.37732,5,0.5771,0.3991,-0.178,2.2138,2.7909,1 3 | Pt(111),*CH3CHO → *CH3 + *CHO,277,277,277,2.28,2.28,1,2,1,-0.37732,4,0.6068,0.5283,-0.0784,1.3971,2.0038,1 4 | Pt(111),*CH2CH2O → *CH2 + *CH2O,277,277,277,2.28,2.28,1,3,1,-0.37732,4,0.9086,1.0147,0.1061,1.6521,2.5607,1 5 | Pt(111),*CH3CO → *CH3 + *CO,277,277,277,2.28,2.28,1,4,1,-0.37732,3,0.2367,-0.0195,-0.2562,1.7873,2.024,1 6 | Pt(111),*CH2CHO → *CH2 + *CHO,277,277,277,2.28,2.28,1,5,1,-0.37732,3,0.9065,0.8928,-0.0137,1.3868,2.2932,1 7 | Pt(111),*CHCH2O → *CH + *CH2O,277,277,277,2.28,2.28,1,6,1,-0.37732,3,1.4296,1.3776,-0.052,1.5749,3.0045,1 8 | Pt(111),*CH2CO → *CH2 + *CO,277,277,277,2.28,2.28,1,7,1,-0.37732,2,0.7565,0.5358,-0.2206,1.064,1.8205,1 9 | Pt(111),*CH3CH2O → *CH3CH2 + *O,277,277,277,2.28,2.28,1,8,2,-0.37732,5,0.5771,0.4793,-0.0978,1.6864,2.2635,1 10 | Pt(111),*CH3CHO → *CH3CH + *O,277,277,277,2.28,2.28,1,9,2,-0.37732,4,0.6068,1.0438,0.437,1.5641,2.1708,1 11 | Pt(111),*CH2CH2O → *CH2CH2 + *O,277,277,277,2.28,2.28,1,10,2,-0.37732,4,0.9086,1.0343,0.1257,1.0563,1.9649,1 12 | Pt(111),*CH3CO → *CH3C + *O,277,277,277,2.28,2.28,1,11,2,-0.37732,3,0.2367,0.8748,0.6381,2.1519,2.3886,1 13 | Pt(111),*CH2CHO → *CH2CH + *O,277,277,277,2.28,2.28,1,12,2,-0.37732,3,0.9065,1.4083,0.5018,1.6972,2.6037,1 14 | Pt(111),*CHCH2O → *CHCH2 + *O,277,277,277,2.28,2.28,1,13,2,-0.37732,3,1.4296,1.748,0.3184,1.4616,2.8911,1 15 | Pt(111),*CH2CO → *CH2C + *O,277,277,277,2.28,2.28,1,14,2,-0.37732,2,0.7565,1.7179,0.9614,2.2835,3.04,1 16 | Pt-Ni-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,249,277,2.28,1.91,1,1,1,-0.28966,5,0.7582,1.0225,0.2643,100,100,0 17 | Pt-Ni-Pt(111),*CH3CHO → *CH3 + *CHO,277,249,277,2.28,1.91,1,2,1,-0.28966,4,0.7379,0.9186,0.1807,100,100,0 18 | Pt-Ni-Pt(111),*CH2CH2O → *CH2 + *CH2O,277,249,277,2.28,1.91,1,3,1,-0.28966,4,1.3418,1.9078,0.566,100,100,0 19 | Pt-Ni-Pt(111),*CH3CO → *CH3 + *CO,277,249,277,2.28,1.91,1,4,1,-0.28966,3,0.6273,0.5693,-0.058,1.558,2.1853,1 20 | Pt-Ni-Pt(111),*CH2CHO → *CH2 + *CHO,277,249,277,2.28,1.91,1,5,1,-0.28966,3,1.2521,1.6868,0.4347,1.796,3.0481,1 21 | Pt-Ni-Pt(111),*CHCH2O → *CH + *CH2O,277,249,277,2.28,1.91,1,6,1,-0.28966,3,2.058,2.0611,0.0031,1.478,3.536,1 22 | Pt-Ni-Pt(111),*CH2CO → *CH2 + *CO,277,249,277,2.28,1.91,1,7,1,-0.28966,2,1.3187,1.3508,0.0321,100,100,0 23 | Pt-Ni-Pt(111),*CH3CH2O → *CH3CH2 + *O,277,249,277,2.28,1.91,1,8,2,-0.28966,5,0.7582,0.1434,-0.6148,1.8873,2.6455,1 24 | Pt-Ni-Pt(111),*CH3CHO → *CH3CH + *O,277,249,277,2.28,1.91,1,9,2,-0.28966,4,0.7379,1.8388,1.101,100,100,0 25 | Pt-Ni-Pt(111),*CH3CO → *CH3C + *O,277,249,277,2.28,1.91,1,11,2,-0.28966,3,0.6273,1.8668,1.2395,2.4405,3.0678,1 26 | Pt-Ni-Pt(111),*CH2CHO → *CH2CH + *O,277,249,277,2.28,1.91,1,12,2,-0.28966,3,1.2521,2.4435,1.1914,2.731,3.9831,1 27 | Pt-Ni-Pt(111),*CH2CO → *CH2C + *O,277,249,277,2.28,1.91,1,14,2,-0.28966,2,1.3187,2.7178,1.3991,2.908,4.2267,1 28 | Ni-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,249,277,277,1.91,2.28,1,1,1,-0.73068,5,-1.0896,-0.8784,0.2113,100,100,0 29 | Ni-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,249,277,277,1.91,2.28,1,2,1,-0.73068,4,-0.5303,-0.9524,-0.4221,0.954,0.4237,1 30 | Ni-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,249,277,277,1.91,2.28,1,3,1,-0.73068,4,-1.3246,-0.5288,0.7958,100,100,0 31 | Ni-Pt-Pt(111),*CH3CO → *CH3 + *CO,249,277,277,1.91,2.28,1,4,1,-0.73068,3,-0.2382,-0.8449,-0.6067,1.0554,0.8172,1 32 | Ni-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,249,277,277,1.91,2.28,1,5,1,-0.73068,3,-0.1366,-0.1891,-0.0525,0.925,0.7884,1 33 | Ni-Pt-Pt(111),*CHCH2O → *CH + *CH2O,249,277,277,1.91,2.28,1,6,1,-0.73068,3,0.2829,-0.3591,-0.6419,0.1792,0.4621,1 34 | Ni-Pt-Pt(111),*CH2CO → *CH2 + *CO,249,277,277,1.91,2.28,1,7,1,-0.73068,2,0.5864,-0.3131,-0.8994,0.509,1.0954,1 35 | Ni-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,249,277,277,1.91,2.28,1,8,2,-0.73068,5,-1.0896,-1.662,-0.5723,100,100,0 36 | Ni-Pt-Pt(111),*CH3CHO → *CH3CH + *O,249,277,277,1.91,2.28,1,9,2,-0.73068,4,-0.5303,-0.9558,-0.4255,1.1268,0.5965,1 37 | Ni-Pt-Pt(111),*CH3CO → *CH3C + *O,249,277,277,1.91,2.28,1,11,2,-0.73068,3,-0.2382,-1.2013,-0.9631,0.6334,0.3952,1 38 | Ni-Pt-Pt(111),*CH2CHO → *CH2CH + *O,249,277,277,1.91,2.28,1,12,2,-0.73068,3,-0.1366,-0.9578,-0.8212,0.952,0.8154,1 39 | Ni-Pt-Pt(111),*CH2CO → *CH2C + *O,249,277,277,1.91,2.28,1,14,2,-0.73068,2,0.5864,-0.7332,-1.3196,0.4457,1.0321,1 40 | Cu-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,256,277,277,1.9,2.28,1,1,1,-0.4957,5,-0.6443,0.7082,1.3525,100,100,0 41 | Cu-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,256,277,277,1.9,2.28,1,2,1,-0.4957,4,0.5202,1.0561,0.5359,100,100,0 42 | Cu-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,256,277,277,1.9,2.28,1,3,1,-0.4957,4,0.881,1.7643,0.8833,100,100,0 43 | Cu-Pt-Pt(111),*CH3CO → *CH3 + *CO,256,277,277,1.9,2.28,1,4,1,-0.4957,3,0.7059,2.3669,1.661,1.661,2.3669,1 44 | Cu-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,256,277,277,1.9,2.28,1,5,1,-0.4957,3,0.5158,2.403,1.8872,1.8872,2.403,1 45 | Cu-Pt-Pt(111),*CHCH2O → *CH + *CH2O,256,277,277,1.9,2.28,1,6,1,-0.4957,3,2.0088,2.7528,0.744,0.744,2.7528,1 46 | Cu-Pt-Pt(111),*CH2CO → *CH2 + *CO,256,277,277,1.9,2.28,1,7,1,-0.4957,2,1.4318,2.9658,1.534,1.534,2.9658,1 47 | Cu-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,256,277,277,1.9,2.28,1,8,2,-0.4957,5,-0.6443,1.6318,2.2761,2.276,1.6317,1 48 | Cu-Pt-Pt(111),*CH3CHO → *CH3CH + *O,256,277,277,1.9,2.28,1,9,2,-0.4957,4,0.5202,2.1252,1.605,1.605,2.1252,1 49 | Cu-Pt-Pt(111),*CH3CO → *CH3C + *O,256,277,277,1.9,2.28,1,11,2,-0.4957,3,0.7059,2.4719,1.766,1.766,2.4719,1 50 | Cu-Pt-Pt(111),*CH2CHO → *CH2CH + *O,256,277,277,1.9,2.28,1,12,2,-0.4957,3,0.5158,3.8498,3.334,3.334,3.8498,1 51 | Cu-Pt-Pt(111),*CH2CO → *CH2C + *O,256,277,277,1.9,2.28,1,14,2,-0.4957,2,1.4318,2.9568,1.525,1.525,2.9568,1 52 | Pt-Cu-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,256,277,2.28,1.9,1,1,1,-0.24323,5,0.874,0.9975,0.1235,100,100,0 53 | Pt-Cu-Pt(111),*CH3CHO → *CH3 + *CHO,277,256,277,2.28,1.9,1,2,1,-0.24323,4,0.7975,0.7737,-0.0238,100,100,0 54 | Pt-Cu-Pt(111),*CH2CH2O → *CH2 + *CH2O,277,256,277,2.28,1.9,1,3,1,-0.24323,4,1.4395,2.9425,1.503,1.503,2.9425,1 55 | Pt-Cu-Pt(111),*CH3CO → *CH3 + *CO,277,256,277,2.28,1.9,1,4,1,-0.24323,3,0.5163,2.1663,1.65,1.65,2.1663,1 56 | Pt-Cu-Pt(111),*CH2CHO → *CH2 + *CHO,277,256,277,2.28,1.9,1,5,1,-0.24323,3,1.3624,1.3609,-0.0015,100,100,0 57 | Pt-Cu-Pt(111),*CHCH2O → *CH + *CH2O,277,256,277,2.28,1.9,1,6,1,-0.24323,3,1.9382,1.5766,-0.3616,100,100,0 58 | Pt-Cu-Pt(111),*CH2CO → *CH2 + *CO,277,256,277,2.28,1.9,1,7,1,-0.24323,2,1.0929,1.2619,0.169,1.221,2.3139,1 59 | Pt-Cu-Pt(111),*CH3CH2O → *CH3CH2 + *O,277,256,277,2.28,1.9,1,8,2,-0.24323,5,0.874,0.8833,0.0093,100,100,0 60 | Pt-Cu-Pt(111),*CH3CHO → *CH3CH + *O,277,256,277,2.28,1.9,1,9,2,-0.24323,4,0.7975,1.6066,0.8091,100,100,0 61 | Pt-Cu-Pt(111),*CH3CO → *CH3C + *O,277,256,277,2.28,1.9,1,11,2,-0.24323,3,0.5163,2.8053,2.289,2.289,2.8053,1 62 | Pt-Cu-Pt(111),*CH2CHO → *CH2CH + *O,277,256,277,2.28,1.9,1,12,2,-0.24323,3,1.3624,2.2673,0.9049,2.58,3.9424,1 63 | Pt-Cu-Pt(111),*CH2CO → *CH2C + *O,277,256,277,2.28,1.9,1,14,2,-0.24323,2,1.0929,2.5397,1.4468,3.076,4.1689,1 64 | Pd1Au2(111),*CH3CH2O → *CH3CH2 + *O,284,284,284,2.43,2.43,1,8,2,-0.62,5,1.29,2.62,1.33,2.02,3.31,1 65 | Pd1Au2(111),*CH3CH2O → *CH3 + *CH2O,284,284,284,2.43,2.43,1,1,1,-0.62,5,1.29,2.17,0.88,2.01,3.3,1 66 | Pd1Au2(111),*CH3CHO → *CH3CH + *O,284,284,284,2.43,2.43,1,9,2,-0.62,4,1.07,3.73,2.66,3.26,4.33,1 67 | Pd1Au2(111),*CH3CHO → *CH3 + *CHO,284,284,284,2.43,2.43,1,2,1,-0.62,4,1.06,2.21,1.15,2.39,3.45,1 68 | Pd1Au2(111),*CH2CH2O → *CH2CH2 + *O,284,284,284,2.43,2.43,1,10,2,-0.62,4,2.43,3.27,0.84,1.57,4,1 69 | Pd1Au2(111),*CH2CH2O → *CH2 + *CH2O,284,284,284,2.43,2.43,1,3,1,-0.62,4,2.43,3.37,0.94,1.66,4.09,1 70 | Pd1Au2(111),*CH3CO → *CH3C + *O,284,284,284,2.43,2.43,1,11,2,-0.62,3,1.25,3.91,2.66,3.37,4.62,1 71 | Pd1Au2(111),*CH3CO → *CH3 + *CO,284,284,284,2.43,2.43,1,4,1,-0.62,3,1.25,2.05,0.8,1.67,2.92,1 72 | Pd1Au2(111),*CH2CHO → *CH2CH + *O,284,284,284,2.43,2.43,1,12,2,-0.62,3,2.47,4.22,1.75,2.1,4.57,1 73 | Pd1Au2(111),*CH2CHO → *CH2 + *CHO,284,284,284,2.43,2.43,1,5,1,-0.62,3,2.46,3.42,0.96,1.82,4.28,1 74 | Pd1Au2(111),*CHCH2O → *CHCH2 + *O,284,284,284,2.43,2.43,1,13,2,-0.62,3,3.39,4.69,1.3,2.02,5.41,1 75 | Pd1Au2(111),*CHCH2O → *CH + *CH2O,284,284,284,2.43,2.43,1,6,1,-0.62,3,3.39,3.69,0.3,1.09,4.48,1 76 | Pd1Au2(111),*CH2CO → *CH2C + *O,284,284,284,2.43,2.43,1,14,2,-0.62,2,2.4,4.83,2.43,2.98,5.38,1 77 | Pd1Au2(111),*CH2CO → *CH2 + *CO,284,284,284,2.43,2.43,1,7,1,-0.62,2,2.4,3.2,0.8,1.54,3.94,1 78 | Pd2Au1(111),*CH3CH2O → *CH3CH2 + *O,279,279,279,2.31,2.31,1,8,2,-0.83,5,0.96,1.93,0.97,1.59,2.55,1 79 | Pd2Au1(111),*CH3CH2O → *CH3 + *CH2O,279,279,279,2.31,2.31,1,1,1,-0.83,5,0.96,1.45,0.49,1.68,2.64,1 80 | Pd2Au1(111),*CH3CHO → *CH3CH + *O,279,279,279,2.31,2.31,1,9,2,-0.83,4,0.9,2.65,1.75,2.36,3.26,1 81 | Pd2Au1(111),*CH3CHO → *CH3 + *CHO,279,279,279,2.31,2.31,1,2,1,-0.83,4,0.9,1.56,0.66,1.77,2.67,1 82 | Pd2Au1(111),*CH2CH2O → *CH2CH2 + *O,279,279,279,2.31,2.31,1,10,2,-0.83,4,1.87,2.05,0.18,0.97,2.84,1 83 | Pd2Au1(111),*CH2CH2O → *CH2 + *CH2O,279,279,279,2.31,2.31,1,3,1,-0.83,4,1.87,2.76,0.89,1.64,3.51,1 84 | Pd2Au1(111),*CH3CO → *CH3C + *O,279,279,279,2.31,2.31,1,11,2,-0.83,3,0.89,2.61,1.72,2.4,3.29,1 85 | Pd2Au1(111),*CH3CO → *CH3 + *CO,279,279,279,2.31,2.31,1,4,1,-0.83,3,0.89,0.87,-0.02,0.84,1.73,1 86 | Pd2Au1(111),*CH2CHO → *CH2CH + *O,279,279,279,2.31,2.31,1,12,2,-0.83,3,1.43,3.12,1.69,2.47,3.9,1 87 | Pd2Au1(111),*CH2CHO → *CH2 + *CHO,279,279,279,2.31,2.31,1,5,1,-0.83,3,1.42,2.37,0.95,1.8,3.22,1 88 | Pd2Au1(111),*CHCH2O → *CHCH2 + *O,279,279,279,2.31,2.31,1,13,2,-0.83,3,2.59,3.32,0.73,1.76,4.35,1 89 | Pd2Au1(111),*CHCH2O → *CH + *CH2O,279,279,279,2.31,2.31,1,6,1,-0.83,3,2.59,2.47,-0.12,0.99,3.58,1 90 | Pd2Au1(111),*CH2CO → *CH2C + *O,279,279,279,2.31,2.31,1,14,2,-0.83,2,1.64,3.35,1.71,2.8,4.44,1 91 | Pd2Au1(111),*CH2CO → *CH2 + *CO,279,279,279,2.31,2.31,1,7,1,-0.83,2,1.64,2.01,0.37,0.99,2.63,1 92 | Pd(111),*CH3CH2O → *CH3CH2 + *O,275,275,275,2.2,2.2,1,8,2,-0.73,5,0.65,1.04,0.39,1.28,1.93,1 93 | Pd(111),*CH3CH2O → *CH3 + *CH2O,275,275,275,2.2,2.2,1,1,1,-0.73,5,0.65,1.56,0.91,1.93,2.58,1 94 | Pd(111),*CH3CHO → *CH3CH + *O,275,275,275,2.2,2.2,1,9,2,-0.73,4,1.09,1.63,0.54,1.43,2.52,1 95 | Pd(111),*CH3CHO → *CH3 + *CHO,275,275,275,2.2,2.2,1,2,1,-0.73,4,1.08,1.34,0.26,1.52,2.6,1 96 | Pd(111),*CH2CH2O → *CH2CH2 + *O,275,275,275,2.2,2.2,1,10,2,-0.73,4,1.64,1.74,0.1,0.49,2.13,1 97 | Pd(111),*CH2CH2O → *CH2 + *CH2O,275,275,275,2.2,2.2,1,3,1,-0.73,4,1.64,1.72,0.08,0.71,2.35,1 98 | Pd(111),*CH3CO → *CH3C + *O,275,275,275,2.2,2.2,1,11,2,-0.73,3,0.96,1.34,0.38,1.45,2.41,1 99 | Pd(111),*CH3CO → *CH3 + *CO,275,275,275,2.2,2.2,1,4,1,-0.73,3,0.96,0.3,-0.66,0.5,1.46,1 100 | Pd(111),*CH2CHO → *CH2CH + *O,275,275,275,2.2,2.2,1,12,2,-0.73,3,1.44,1.98,0.54,1.67,3.11,1 101 | Pd(111),*CH2CHO → *CH2 + *CHO,275,275,275,2.2,2.2,1,5,1,-0.73,3,1.43,2.05,0.62,1.63,3.06,1 102 | Pd(111),*CHCH2O → *CHCH2 + *O,275,275,275,2.2,2.2,1,13,2,-0.73,3,2.18,2.18,0,1.06,3.24,1 103 | Pd(111),*CHCH2O → *CH + *CH2O,275,275,275,2.2,2.2,1,6,1,-0.73,3,2.19,1.84,-0.35,0.92,3.11,1 104 | Pd(111),*CH2CO → *CH2C + *O,275,275,275,2.2,2.2,1,14,2,-0.73,2,1.58,2.37,0.79,1.77,3.35,1 105 | Pd(111),*CH2CO → *CH2 + *CO,275,275,275,2.2,2.2,1,7,1,-0.73,2,1.58,1,-0.58,0.52,2.1,1 106 | Ti-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,289,277,277,1.54,2.28,1,1,1,-1.1991,5,-2.8123,-3.6918,-0.8795,100,100,0 107 | Ti-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,289,277,277,1.54,2.28,1,2,1,-1.1991,4,-2.5284,-3.8608,-1.3324,100,100,0 108 | Ti-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,289,277,277,1.54,2.28,1,3,1,-1.1991,4,-3.9813,-3.7092,0.2721,100,100,0 109 | Ti-Pt-Pt(111),*CH3CO → *CH3 + *CO,289,277,277,1.54,2.28,1,4,1,-1.1991,3,-2.7208,-3.1789,-0.4581,100,100,0 110 | Ti-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,289,277,277,1.54,2.28,1,5,1,-1.1991,3,-1.8716,-3.7684,-1.8968,100,100,0 111 | Ti-Pt-Pt(111),*CHCH2O → *CH + *CH2O,289,277,277,1.54,2.28,1,6,1,-1.1991,3,-2.5524,-2.9329,-0.3805,100,100,0 112 | Ti-Pt-Pt(111),*CH2CO → *CH2 + *CO,289,277,277,1.54,2.28,1,7,1,-1.1991,2,-2.974,-2.8372,0.1368,100,100,0 113 | Ti-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,289,277,277,1.54,2.28,1,8,2,-1.1991,5,-2.8123,-5.6125,-2.8002,100,100,0 114 | Ti-Pt-Pt(111),*CH3CHO → *CH3CH + *O,289,277,277,1.54,2.28,1,9,2,-1.1991,4,-2.5284,-5.4448,-2.9164,100,100,0 115 | Ti-Pt-Pt(111),*CH3CO → *CH3C + *O,289,277,277,1.54,2.28,1,11,2,-1.1991,3,-2.7208,-4.7321,-2.0113,100,100,0 116 | Ti-Pt-Pt(111),*CH2CHO → *CH2CH + *O,289,277,277,1.54,2.28,1,12,2,-1.1991,3,-1.8716,-6.0949,-4.2233,100,100,0 117 | Ti-Pt-Pt(111),*CH2CO → *CH2C + *O,289,277,277,1.54,2.28,1,14,2,-1.1991,2,-2.974,-5.5212,-2.5472,100,100,0 118 | Pt-Ti-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,289,277,2.28,1.54,1,1,1,-0.212,5,0.92,1.911,0.991,100,100,0 119 | Pt-Ti-Pt(111),*CH3CHO → *CH3 + *CHO,277,289,277,2.28,1.54,1,2,1,-0.212,4,0.8007,2.4102,1.6095,100,100,0 120 | Pt-Ti-Pt(111),*CH2CH2O → *CH2 + *CH2O,277,289,277,2.28,1.54,1,3,1,-0.212,4,2.1592,3.227,1.0678,100,100,0 121 | Pt-Ti-Pt(111),*CH3CO → *CH3 + *CO,277,289,277,2.28,1.54,1,4,1,-0.212,3,1.4545,1.9402,0.4857,100,100,0 122 | Pt-Ti-Pt(111),*CH2CHO → *CH2 + *CHO,277,289,277,2.28,1.54,1,5,1,-0.212,3,1.6617,3.6988,2.0371,100,100,0 123 | Pt-Ti-Pt(111),*CHCH2O → *CH + *CH2O,277,289,277,2.28,1.54,1,6,1,-0.212,3,3.3964,3.5041,0.1077,100,100,0 124 | Pt-Ti-Pt(111),*CH2CO → *CH2 + *CO,277,289,277,2.28,1.54,1,7,1,-0.212,2,2.7085,3.3238,0.6153,100,100,0 125 | Pt-Ti-Pt(111),*CH3CH2O → *CH3CH2 + *O,277,289,277,2.28,1.54,1,8,2,-0.212,5,0.92,2.6463,1.7263,100,100,0 126 | Pt-Ti-Pt(111),*CH3CHO → *CH3CH + *O,277,289,277,2.28,1.54,1,9,2,-0.212,4,0.8007,3.8168,3.0161,100,100,0 127 | Pt-Ti-Pt(111),*CH3CO → *CH3C + *O,277,289,277,2.28,1.54,1,11,2,-0.212,3,1.4545,4.1604,2.7059,100,100,0 128 | Pt-Ti-Pt(111),*CH2CHO → *CH2CH + *O,277,289,277,2.28,1.54,1,12,2,-0.212,3,1.6617,4.2196,2.5579,100,100,0 129 | Pt-Ti-Pt(111),*CH2CO → *CH2C + *O,277,289,277,2.28,1.54,1,14,2,-0.212,2,2.7085,4.8708,2.1623,100,100,0 130 | Fe-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,248,277,277,1.83,2.28,1,1,1,-0.7819,5,-0.93553,-1.26597,-0.33044,100,100,0 131 | Fe-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,248,277,277,1.83,2.28,1,2,1,-0.7819,4,-0.64928,-1.16182,-0.51254,100,100,0 132 | Fe-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,248,277,277,1.83,2.28,1,3,1,-0.7819,4,-1.50982,-0.74529,0.76453,100,100,0 133 | Fe-Pt-Pt(111),*CH3CO → *CH3 + *CO,248,277,277,1.83,2.28,1,4,1,-0.7819,3,-0.5073,-0.94821,-0.44091,100,100,0 134 | Fe-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,248,277,277,1.83,2.28,1,5,1,-0.7819,3,-0.43552,-0.74115,-0.30563,100,100,0 135 | Fe-Pt-Pt(111),*CHCH2O → *CH + *CH2O,248,277,277,1.83,2.28,1,6,1,-0.7819,3,-0.24632,-0.52288,-0.27656,100,100,0 136 | Fe-Pt-Pt(111),*CH2CO → *CH2 + *CO,248,277,277,1.83,2.28,1,7,1,-0.7819,2,-0.89555,-0.31305,0.5825,100,100,0 137 | Fe-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,248,277,277,1.83,2.28,1,8,2,-0.7819,5,-0.93553,-2.3996,-1.46407,100,100,0 138 | Fe-Pt-Pt(111),*CH3CHO → *CH3CH + *O,248,277,277,1.83,2.28,1,9,2,-0.7819,4,-0.64928,-1.54262,-0.89334,100,100,0 139 | Fe-Pt-Pt(111),*CH3CO → *CH3C + *O,248,277,277,1.83,2.28,1,11,2,-0.7819,3,-0.5073,-1.90667,-1.39937,100,100,0 140 | Fe-Pt-Pt(111),*CH2CHO → *CH2CH + *O,248,277,277,1.83,2.28,1,12,2,-0.7819,3,-0.43552,-1.85626,-1.42074,100,100,0 141 | Fe-Pt-Pt(111),*CH2CO → *CH2C + *O,248,277,277,1.83,2.28,1,14,2,-0.7819,2,-0.89555,-1.4029,-0.50735,100,100,0 142 | Pt-Fe-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,248,277,2.28,1.83,1,1,1,-0.3644,5,0.50267,0.86684,0.36417,100,100,0 143 | Pt-Fe-Pt(111),*CH3CHO → *CH3 + *CHO,277,248,277,2.28,1.83,1,2,1,-0.3644,4,0.65431,0.89155,0.23724,100,100,0 144 | Pt-Fe-Pt(111),*CH2CH2O → *CH2 + *CH2O,277,248,277,2.28,1.83,1,3,1,-0.3644,4,1.18287,1.91567,0.7328,100,100,0 145 | Pt-Fe-Pt(111),*CH3CO → *CH3 + *CO,277,248,277,2.28,1.83,1,4,1,-0.3644,3,0.60096,0.53581,-0.06515,100,100,0 146 | Pt-Fe-Pt(111),*CH2CHO → *CH2 + *CHO,277,248,277,2.28,1.83,1,5,1,-0.3644,3,1.09071,1.74763,0.65692,100,100,0 147 | Pt-Fe-Pt(111),*CHCH2O → *CH + *CH2O,277,248,277,2.28,1.83,1,6,1,-0.3644,3,2.18221,2.21587,0.03366,100,100,0 148 | Pt-Fe-Pt(111),*CH2CO → *CH2 + *CO,277,248,277,2.28,1.83,1,7,1,-0.3644,2,1.41144,1.36492,-0.04652,100,100,0 149 | Pt-Fe-Pt(111),*CH3CH2O → *CH3CH2 + *O,277,248,277,2.28,1.83,1,8,2,-0.3644,5,0.50267,1.1008,0.59813,100,100,0 150 | Pt-Fe-Pt(111),*CH3CHO → *CH3CH + *O,277,248,277,2.28,1.83,1,9,2,-0.3644,4,0.65431,1.93585,1.28154,100,100,0 151 | Pt-Fe-Pt(111),*CH3CO → *CH3C + *O,277,248,277,2.28,1.83,1,11,2,-0.3644,3,0.60096,2.27021,1.66925,100,100,0 152 | Pt-Fe-Pt(111),*CH2CHO → *CH2CH + *O,277,248,277,2.28,1.83,1,12,2,-0.3644,3,1.09071,2.71669,1.62598,100,100,0 153 | Pt-Fe-Pt(111),*CH2CO → *CH2C + *O,277,248,277,2.28,1.83,1,14,2,-0.3644,2,1.41144,2.93622,1.52478,100,100,0 154 | Sc-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,325,277,277,1.36,2.28,1,1,1,-5.0734,5,-2.6199,-3.2262,-0.6063,100,100,0 155 | Sc-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,325,277,277,1.36,2.28,1,2,1,-5.0734,4,-2.326,-3.05,-0.724,100,100,0 156 | Sc-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,325,277,277,1.36,2.28,1,3,1,-5.0734,4,-3.5535,-3.1753,0.3782,100,100,0 157 | Sc-Pt-Pt(111),*CH3CO → *CH3 + *CO,325,277,277,1.36,2.28,1,4,1,-5.0734,3,-2.2535,-1.4701,0.7834,100,100,0 158 | Sc-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,325,277,277,1.36,2.28,1,5,1,-5.0734,3,-2.4038,-2.8534,-0.4496,100,100,0 159 | Sc-Pt-Pt(111),*CHCH2O → *CH + *CH2O,325,277,277,1.36,2.28,1,6,1,-5.0734,3,-2.4272,-9.7992,-7.372,100,100,0 160 | Sc-Pt-Pt(111),*CH2CO → *CH2 + *CO,325,277,277,1.36,2.28,1,7,1,-5.0734,2,-10.6523,-13.2367,-2.5844,100,100,0 161 | Sc-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,325,277,277,1.36,2.28,1,8,2,-5.0734,5,-2.6199,-4.7355,-2.1156,100,100,0 162 | Sc-Pt-Pt(111),*CH3CHO → *CH3CH + *O,325,277,277,1.36,2.28,1,9,2,-5.0734,4,-2.326,-4.5833,-2.2573,100,100,0 163 | Sc-Pt-Pt(111),*CH3CO → *CH3C + *O,325,277,277,1.36,2.28,1,11,2,-5.0734,3,-2.2535,-8.5401,-6.2866,100,100,0 164 | Sc-Pt-Pt(111),*CH2CHO → *CH2CH + *O,325,277,277,1.36,2.28,1,12,2,-5.0734,3,-2.4038,-4.4756,-2.0718,100,100,0 165 | Sc-Pt-Pt(111),*CH2CO → *CH2C + *O,325,277,277,1.36,2.28,1,14,2,-5.0734,2,-10.6523,-8.749,1.9033,100,100,0 166 | Pt-Sc-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,325,277,2.28,1.36,1,1,1,-0.1934,5,1.1078,1.9552,0.8474,100,100,0 167 | Pt-Sc-Pt(111),*CH3CHO → *CH3 + *CHO,277,325,277,2.28,1.36,1,2,1,-0.1934,4,0.8284,2.5098,1.6814,100,100,0 168 | Pt-Sc-Pt(111),*CH2CH2O → *CH2 + *CH2O,277,325,277,2.28,1.36,1,3,1,-0.1934,4,2.3766,3.1838,0.8072,100,100,0 169 | Pt-Sc-Pt(111),*CH3CO → *CH3 + *CO,277,325,277,2.28,1.36,1,4,1,-0.1934,3,1.4749,2.0612,0.5863,100,100,0 170 | Pt-Sc-Pt(111),*CH2CHO → *CH2 + *CHO,277,325,277,2.28,1.36,1,5,1,-0.1934,3,1.8163,3.7102,1.8939,100,100,0 171 | Pt-Sc-Pt(111),*CHCH2O → *CH + *CH2O,277,325,277,2.28,1.36,1,6,1,-0.1934,3,3.4573,3.2582,-0.1991,100,100,0 172 | Pt-Sc-Pt(111),*CH2CO → *CH2 + *CO,277,325,277,2.28,1.36,1,7,1,-0.1934,2,2.6772,3.4144,0.7372,100,100,0 173 | Pt-Sc-Pt(111),*CH3CH2O → *CH3CH2 + *O,277,325,277,2.28,1.36,1,8,2,-0.1934,5,1.1078,2.7998,1.692,100,100,0 174 | Pt-Sc-Pt(111),*CH3CHO → *CH3CH + *O,277,325,277,2.28,1.36,1,9,2,-0.1934,4,0.8284,3.8967,3.0683,100,100,0 175 | Pt-Sc-Pt(111),*CH3CO → *CH3C + *O,277,325,277,2.28,1.36,1,11,2,-0.1934,3,1.4749,4.1146,2.6397,100,100,0 176 | Pt-Sc-Pt(111),*CH2CHO → *CH2CH + *O,277,325,277,2.28,1.36,1,12,2,-0.1934,3,1.8163,4.3586,2.5423,100,100,0 177 | Pt-Sc-Pt(111),*CH2CO → *CH2C + *O,277,325,277,2.28,1.36,1,14,2,-0.1934,2,2.6772,4.9276,2.2504,100,100,0 178 | V-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,262,277,277,1.63,2.28,1,1,1,-1.0681,5,-2.5911,-3.6825,-1.0914,100,100,0 179 | V-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,262,277,277,1.63,2.28,1,2,1,-1.0681,4,-2.0588,-3.6203,-1.5615,100,100,0 180 | V-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,262,277,277,1.63,2.28,1,3,1,-1.0681,4,-3.4494,-2.9661,0.4833,100,100,0 181 | V-Pt-Pt(111),*CH3CO → *CH3 + *CO,262,277,277,1.63,2.28,1,4,1,-1.0681,3,-2.4702,-2.5094,-0.0392,100,100,0 182 | V-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,262,277,277,1.63,2.28,1,5,1,-1.0681,3,-2.1447,-3.2339,-1.0892,100,100,0 183 | V-Pt-Pt(111),*CHCH2O → *CH + *CH2O,262,277,277,1.63,2.28,1,6,1,-1.0681,3,-2.1823,-2.343,-0.1607,100,100,0 184 | V-Pt-Pt(111),*CH2CO → *CH2 + *CO,262,277,277,1.63,2.28,1,7,1,-1.0681,2,-2.447,-2.1656,0.2814,100,100,0 185 | V-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,262,277,277,1.63,2.28,1,8,2,-1.0681,5,-2.5911,-5.2063,-2.6152,100,100,0 186 | V-Pt-Pt(111),*CH3CHO → *CH3CH + *O,262,277,277,1.63,2.28,1,9,2,-1.0681,4,-2.0588,-4.8873,-2.8285,100,100,0 187 | V-Pt-Pt(111),*CH3CO → *CH3C + *O,262,277,277,1.63,2.28,1,11,2,-1.0681,3,-2.4702,-4.0289,-1.5587,100,100,0 188 | V-Pt-Pt(111),*CH2CHO → *CH2CH + *O,262,277,277,1.63,2.28,1,12,2,-1.0681,3,-2.1447,-4.8215,-2.6768,100,100,0 189 | V-Pt-Pt(111),*CH2CO → *CH2C + *O,262,277,277,1.63,2.28,1,14,2,-1.0681,2,-2.447,-3.6937,-1.2467,100,100,0 190 | Pt-V-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,262,277,2.28,1.63,1,1,1,-0.272,5,0.6905,1.5596,0.8691,100,100,0 191 | Pt-V-Pt(111),*CH3CHO → *CH3 + *CHO,277,262,277,2.28,1.63,1,2,1,-0.272,4,0.7512,1.8056,1.0544,100,100,0 192 | Pt-V-Pt(111),*CH2CH2O → *CH2 + *CH2O,277,262,277,2.28,1.63,1,3,1,-0.272,4,1.6565,2.8177,1.1612,100,100,0 193 | Pt-V-Pt(111),*CH3CO → *CH3 + *CO,277,262,277,2.28,1.63,1,4,1,-0.272,3,1.103,1.4498,0.3468,100,100,0 194 | Pt-V-Pt(111),*CH2CHO → *CH2 + *CHO,277,262,277,2.28,1.63,1,5,1,-0.272,3,1.3721,3.0779,1.7058,100,100,0 195 | Pt-V-Pt(111),*CHCH2O → *CH + *CH2O,277,262,277,2.28,1.63,1,6,1,-0.272,3,2.8488,3.2371,0.3883,100,100,0 196 | Pt-V-Pt(111),*CH2CO → *CH2 + *CO,277,262,277,2.28,1.63,1,7,1,-0.272,2,2.2195,2.6567,0.4372,100,100,0 197 | Pt-V-Pt(111),*CH3CH2O → *CH3CH2 + *O,277,262,277,2.28,1.63,1,8,2,-0.272,5,0.6905,2.0085,1.318,100,100,0 198 | Pt-V-Pt(111),*CH3CHO → *CH3CH + *O,277,262,277,2.28,1.63,1,9,2,-0.272,4,0.7512,3.1995,2.4483,100,100,0 199 | Pt-V-Pt(111),*CH3CO → *CH3C + *O,277,262,277,2.28,1.63,1,11,2,-0.272,3,1.103,3.7505,2.6475,100,100,0 200 | Pt-V-Pt(111),*CH2CHO → *CH2CH + *O,277,262,277,2.28,1.63,1,12,2,-0.272,3,1.3721,3.598,2.2259,100,100,0 201 | Pt-V-Pt(111),*CH2CO → *CH2C + *O,277,262,277,2.28,1.63,1,14,2,-0.272,2,2.2195,4.3647,2.1452,100,100,0 202 | Cr-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,250,277,277,1.66,2.28,1,1,1,-2.095,5,-2.9473,-3.2849,-0.3376,100,100,0 203 | Cr-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,250,277,277,1.66,2.28,1,2,1,-2.095,4,-2.5169,-2.8078,-0.2909,100,100,0 204 | Cr-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,250,277,277,1.66,2.28,1,3,1,-2.095,4,-3.5278,-3.4067,0.1211,100,100,0 205 | Cr-Pt-Pt(111),*CH3CO → *CH3 + *CO,250,277,277,1.66,2.28,1,4,1,-2.095,3,-2.0491,-2.4995,-0.4504,100,100,0 206 | Cr-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,250,277,277,1.66,2.28,1,5,1,-2.095,3,-2.5019,-2.7517,-0.2498,100,100,0 207 | Cr-Pt-Pt(111),*CHCH2O → *CH + *CH2O,250,277,277,1.66,2.28,1,6,1,-2.095,3,-2.1491,-2.5462,-0.3971,100,100,0 208 | Cr-Pt-Pt(111),*CH2CO → *CH2 + *CO,250,277,277,1.66,2.28,1,7,1,-2.095,2,-1.7889,-1.7552,0.0337,100,100,0 209 | Cr-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,250,277,277,1.66,2.28,1,8,2,-2.095,5,-2.9473,-5.1975,-2.2502,100,100,0 210 | Cr-Pt-Pt(111),*CH3CHO → *CH3CH + *O,250,277,277,1.66,2.28,1,9,2,-2.095,4,-2.5169,-4.7459,-2.229,100,100,0 211 | Cr-Pt-Pt(111),*CH3CO → *CH3C + *O,250,277,277,1.66,2.28,1,11,2,-2.095,3,-2.0491,-4.093,-2.0439,100,100,0 212 | Cr-Pt-Pt(111),*CH2CHO → *CH2CH + *O,250,277,277,1.66,2.28,1,12,2,-2.095,3,-2.5019,-4.2002,-1.6983,100,100,0 213 | Cr-Pt-Pt(111),*CH2CO → *CH2C + *O,250,277,277,1.66,2.28,1,14,2,-2.095,2,-1.7889,-3.5814,-1.7925,100,100,0 214 | Pt-Cr-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,250,277,2.28,1.66,1,1,1,-0.7269,5,0.4344,1.0731,0.6387,100,100,0 215 | Pt-Cr-Pt(111),*CH3CHO → *CH3 + *CHO,277,250,277,2.28,1.66,1,2,1,-0.7269,4,0.2852,0.8006,0.5154,100,100,0 216 | Pt-Cr-Pt(111),*CH2CH2O → *CH2 + *CH2O,277,250,277,2.28,1.66,1,3,1,-0.7269,4,1.0035,1.9316,0.9281,100,100,0 217 | Pt-Cr-Pt(111),*CH3CO → *CH3 + *CO,277,250,277,2.28,1.66,1,4,1,-0.7269,3,0.4197,0.6936,0.2739,100,100,0 218 | Pt-Cr-Pt(111),*CH2CHO → *CH2 + *CHO,277,250,277,2.28,1.66,1,5,1,-0.7269,3,1.1017,1.8552,0.7535,100,100,0 219 | Pt-Cr-Pt(111),*CHCH2O → *CH + *CH2O,277,250,277,2.28,1.66,1,6,1,-0.7269,3,2.1694,2.3969,0.2275,100,100,0 220 | Pt-Cr-Pt(111),*CH2CO → *CH2 + *CO,277,250,277,2.28,1.66,1,7,1,-0.7269,2,1.4203,1.9012,0.4809,100,100,0 221 | Pt-Cr-Pt(111),*CH3CH2O → *CH3CH2 + *O,277,250,277,2.28,1.66,1,8,2,-0.7269,5,0.4344,1.0813,0.6469,100,100,0 222 | Pt-Cr-Pt(111),*CH3CHO → *CH3CH + *O,277,250,277,2.28,1.66,1,9,2,-0.7269,4,0.2852,2.2676,1.9824,100,100,0 223 | Pt-Cr-Pt(111),*CH3CO → *CH3C + *O,277,250,277,2.28,1.66,1,11,2,-0.7269,3,0.4197,2.9138,2.4941,100,100,0 224 | Pt-Cr-Pt(111),*CH2CHO → *CH2CH + *O,277,250,277,2.28,1.66,1,12,2,-0.7269,3,1.1017,3.1604,2.0587,100,100,0 225 | Pt-Cr-Pt(111),*CH2CO → *CH2C + *O,277,250,277,2.28,1.66,1,14,2,-0.7269,2,1.4203,3.4508,2.0305,100,100,0 226 | Mn-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,224,277,277,1.55,2.28,1,1,1,-1.1195,5,-1.3989,-2.1886,-0.7897,100,100,0 227 | Mn-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,224,277,277,1.55,2.28,1,2,1,-1.1195,4,-1.2795,-1.7397,-0.4602,100,100,0 228 | Mn-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,224,277,277,1.55,2.28,1,3,1,-1.1195,4,-2.127,-1.3832,0.7438,100,100,0 229 | Mn-Pt-Pt(111),*CH3CO → *CH3 + *CO,224,277,277,1.55,2.28,1,4,1,-1.1195,3,-0.8673,-1.3793,-0.512,100,100,0 230 | Mn-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,224,277,277,1.55,2.28,1,5,1,-1.1195,3,-1.293,-1.2866,0.0064,100,100,0 231 | Mn-Pt-Pt(111),*CHCH2O → *CH + *CH2O,224,277,277,1.55,2.28,1,6,1,-1.1195,3,-0.7584,-1.2462,-0.4878,100,100,0 232 | Mn-Pt-Pt(111),*CH2CO → *CH2 + *CO,224,277,277,1.55,2.28,1,7,1,-1.1195,2,-1.3014,-0.5482,0.7532,100,100,0 233 | Mn-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,224,277,277,1.55,2.28,1,8,2,-1.1195,5,-1.3989,-3.2566,-1.8577,100,100,0 234 | Mn-Pt-Pt(111),*CH3CHO → *CH3CH + *O,224,277,277,1.55,2.28,1,9,2,-1.1195,4,-1.2795,-2.4776,-1.1981,100,100,0 235 | Mn-Pt-Pt(111),*CH3CO → *CH3C + *O,224,277,277,1.55,2.28,1,11,2,-1.1195,3,-0.8673,-2.5572,-1.6899,100,100,0 236 | Mn-Pt-Pt(111),*CH2CHO → *CH2CH + *O,224,277,277,1.55,2.28,1,12,2,-1.1195,3,-1.293,-2.4108,-1.1178,100,100,0 237 | Mn-Pt-Pt(111),*CH2CO → *CH2C + *O,224,277,277,1.55,2.28,1,14,2,-1.1195,2,-1.3014,-2.3234,-1.022,100,100,0 238 | Pt-Mn-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,224,277,2.28,1.55,1,1,1,-0.8341,5,0.1395,0.4532,0.3137,100,100,0 239 | Pt-Mn-Pt(111),*CH3CHO → *CH3 + *CHO,277,224,277,2.28,1.55,1,2,1,-0.8341,4,0.1654,0.3545,0.1891,100,100,0 240 | Pt-Mn-Pt(111),*CH2CH2O → *CH2 + *CH2O,277,224,277,2.28,1.55,1,3,1,-0.8341,4,0.8073,1.4312,0.6239,100,100,0 241 | Pt-Mn-Pt(111),*CH3CO → *CH3 + *CO,277,224,277,2.28,1.55,1,4,1,-0.8341,3,0.0977,0.1351,0.0374,100,100,0 242 | Pt-Mn-Pt(111),*CH2CHO → *CH2 + *CHO,277,224,277,2.28,1.55,1,5,1,-0.8341,3,0.7055,1.3924,0.6869,100,100,0 243 | Pt-Mn-Pt(111),*CHCH2O → *CH + *CH2O,277,224,277,2.28,1.55,1,6,1,-0.8341,3,1.918,2.0016,0.0836,100,100,0 244 | Pt-Mn-Pt(111),*CH2CO → *CH2 + *CO,277,224,277,2.28,1.55,1,7,1,-0.8341,2,0.9392,1.1005,0.1613,100,100,0 245 | Pt-Mn-Pt(111),*CH3CH2O → *CH3CH2 + *O,277,224,277,2.28,1.55,1,8,2,-0.8341,5,0.1395,0.8482,0.7087,100,100,0 246 | Pt-Mn-Pt(111),*CH3CHO → *CH3CH + *O,277,224,277,2.28,1.55,1,9,2,-0.8341,4,0.1654,1.6251,1.4597,100,100,0 247 | Pt-Mn-Pt(111),*CH3CO → *CH3C + *O,277,224,277,2.28,1.55,1,11,2,-0.8341,3,0.0977,2.2207,2.123,100,100,0 248 | Pt-Mn-Pt(111),*CH2CHO → *CH2CH + *O,277,224,277,2.28,1.55,1,12,2,-0.8341,3,0.7055,2.5199,1.8144,100,100,0 249 | Pt-Mn-Pt(111),*CH2CO → *CH2C + *O,277,224,277,2.28,1.55,1,14,2,-0.8341,2,0.9392,3.0256,2.0864,100,100,0 250 | Co-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,250,277,277,1.88,2.28,1,1,1,-0.8774,5,-1.0914,-1.2855,-0.1941,100,100,0 251 | Co-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,250,277,277,1.88,2.28,1,2,1,-0.8774,4,-0.6431,-1.3292,-0.6861,100,100,0 252 | Co-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,250,277,277,1.88,2.28,1,3,1,-0.8774,4,-1.6049,-0.9504,0.6545,100,100,0 253 | Co-Pt-Pt(111),*CH3CO → *CH3 + *CO,250,277,277,1.88,2.28,1,4,1,-0.8774,3,-0.4484,-1.1581,-0.7097,100,100,0 254 | Co-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,250,277,277,1.88,2.28,1,5,1,-0.8774,3,-0.5013,-0.7279,-0.2266,100,100,0 255 | Co-Pt-Pt(111),*CHCH2O → *CH + *CH2O,250,277,277,1.88,2.28,1,6,1,-0.8774,3,-0.2329,-1.0869,-0.854,100,100,0 256 | Co-Pt-Pt(111),*CH2CO → *CH2 + *CO,250,277,277,1.88,2.28,1,7,1,-0.8774,2,-0.9131,-0.7566,0.1565,100,100,0 257 | Co-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,250,277,277,1.88,2.28,1,8,2,-0.8774,5,-1.0914,-2.3775,-1.2861,100,100,0 258 | Co-Pt-Pt(111),*CH3CHO → *CH3CH + *O,250,277,277,1.88,2.28,1,9,2,-0.8774,4,-0.6431,-1.5585,-0.9154,100,100,0 259 | Co-Pt-Pt(111),*CH3CO → *CH3C + *O,250,277,277,1.88,2.28,1,11,2,-0.8774,3,-0.4484,-1.9576,-1.5092,100,100,0 260 | Co-Pt-Pt(111),*CH2CHO → *CH2CH + *O,250,277,277,1.88,2.28,1,12,2,-0.8774,3,-0.5013,-1.8331,-1.3318,100,100,0 261 | Co-Pt-Pt(111),*CH2CO → *CH2C + *O,250,277,277,1.88,2.28,1,14,2,-0.8774,2,-0.9131,-1.3763,-0.4632,100,100,0 262 | Pt-Co-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,250,277,2.28,1.88,1,1,1,-0.2925,5,0.6948,1.1122,0.4174,100,100,0 263 | Pt-Co-Pt(111),*CH3CHO → *CH3 + *CHO,277,250,277,2.28,1.88,1,2,1,-0.2925,4,0.7269,1.0472,0.3203,100,100,0 264 | Pt-Co-Pt(111),*CH2CH2O → *CH2 + *CH2O,277,250,277,2.28,1.88,1,3,1,-0.2925,4,1.3793,2.0694,0.6901,100,100,0 265 | Pt-Co-Pt(111),*CH3CO → *CH3 + *CO,277,250,277,2.28,1.88,1,4,1,-0.2925,3,0.6845,0.6378,-0.0467,100,100,0 266 | Pt-Co-Pt(111),*CH2CHO → *CH2 + *CHO,277,250,277,2.28,1.88,1,5,1,-0.2925,3,1.2573,1.8949,0.6376,100,100,0 267 | Pt-Co-Pt(111),*CHCH2O → *CH + *CH2O,277,250,277,2.28,1.88,1,6,1,-0.2925,3,2.2094,2.2733,0.0639,100,100,0 268 | Pt-Co-Pt(111),*CH2CO → *CH2 + *CO,277,250,277,2.28,1.88,1,7,1,-0.2925,2,1.4752,1.5163,0.0411,100,100,0 269 | Pt-Co-Pt(111),*CH3CH2O → *CH3CH2 + *O,277,250,277,2.28,1.88,1,8,2,-0.2925,5,0.6948,1.1739,0.4791,100,100,0 270 | Pt-Co-Pt(111),*CH3CHO → *CH3CH + *O,277,250,277,2.28,1.88,1,9,2,-0.2925,4,0.7269,1.9662,1.2393,100,100,0 271 | Pt-Co-Pt(111),*CH3CO → *CH3C + *O,277,250,277,2.28,1.88,1,11,2,-0.2925,3,0.6845,2.0885,1.404,100,100,0 272 | Pt-Co-Pt(111),*CH2CHO → *CH2CH + *O,277,250,277,2.28,1.88,1,12,2,-0.2925,3,1.2573,2.6572,1.3999,100,100,0 273 | Pt-Co-Pt(111),*CH2CO → *CH2C + *O,277,250,277,2.28,1.88,1,14,2,-0.2925,2,1.4752,2.8496,1.3744,100,100,0 274 | Zn-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,266,277,277,1.65,2.28,1,1,1,-0.2631,5,-0.5133,1.0314,1.5447,100,100,0 275 | Zn-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,266,277,277,1.65,2.28,1,2,1,-0.2631,4,0.6184,1.9338,1.3154,100,100,0 276 | Zn-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,266,277,277,1.65,2.28,1,3,1,-0.2631,4,1.3228,1.8882,0.5654,100,100,0 277 | Zn-Pt-Pt(111),*CH3CO → *CH3 + *CO,266,277,277,1.65,2.28,1,4,1,-0.2631,3,1.1943,1.9964,0.8021,100,100,0 278 | Zn-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,266,277,277,1.65,2.28,1,5,1,-0.2631,3,1.1153,2.7937,1.6784,100,100,0 279 | Zn-Pt-Pt(111),*CHCH2O → *CH + *CH2O,266,277,277,1.65,2.28,1,6,1,-0.2631,3,1.6171,2.5882,0.9711,100,100,0 280 | Zn-Pt-Pt(111),*CH2CO → *CH2 + *CO,266,277,277,1.65,2.28,1,7,1,-0.2631,2,1.8847,2.9298,1.0451,100,100,0 281 | Zn-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,266,277,277,1.65,2.28,1,8,2,-0.2631,5,-0.5133,0.0612,0.5745,100,100,0 282 | Zn-Pt-Pt(111),*CH3CHO → *CH3CH + *O,266,277,277,1.65,2.28,1,9,2,-0.2631,4,0.6184,1.1358,0.5174,100,100,0 283 | Zn-Pt-Pt(111),*CH3CO → *CH3C + *O,266,277,277,1.65,2.28,1,11,2,-0.2631,3,1.1943,1.8517,0.6574,100,100,0 284 | Zn-Pt-Pt(111),*CH2CHO → *CH2CH + *O,266,277,277,1.65,2.28,1,12,2,-0.2631,3,1.1153,1.6739,0.5586,100,100,0 285 | Zn-Pt-Pt(111),*CH2CO → *CH2C + *O,266,277,277,1.65,2.28,1,14,2,-0.2631,2,1.8847,2.2964,0.4117,100,100,0 286 | Pt-Zn-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,266,277,2.28,1.65,1,1,1,-0.1817,5,1.3155,1.9745,0.659,100,100,0 287 | Pt-Zn-Pt(111),*CH3CHO → *CH3 + *CHO,277,266,277,2.28,1.65,1,2,1,-0.1817,4,0.8444,2.2082,1.3638,100,100,0 288 | Pt-Zn-Pt(111),*CH2CH2O → *CH2 + *CH2O,277,266,277,2.28,1.65,1,3,1,-0.1817,4,2.559,2.9505,0.3915,100,100,0 289 | Pt-Zn-Pt(111),*CH3CO → *CH3 + *CO,277,266,277,2.28,1.65,1,4,1,-0.1817,3,1.361,1.9286,0.5676,100,100,0 290 | Pt-Zn-Pt(111),*CH2CHO → *CH2 + *CHO,277,266,277,2.28,1.65,1,5,1,-0.1817,3,1.9689,3.1842,1.2153,100,100,0 291 | Pt-Zn-Pt(111),*CHCH2O → *CH + *CH2O,277,266,277,2.28,1.65,1,6,1,-0.1817,3,3.307,2.9671,-0.3399,100,100,0 292 | Pt-Zn-Pt(111),*CH2CO → *CH2 + *CO,277,266,277,2.28,1.65,1,7,1,-0.1817,2,2.4606,2.9316,0.471,100,100,0 293 | Pt-Zn-Pt(111),*CH3CH2O → *CH3CH2 + *O,277,266,277,2.28,1.65,1,8,2,-0.1817,5,1.3155,2.5333,1.2178,100,100,0 294 | Pt-Zn-Pt(111),*CH3CHO → *CH3CH + *O,277,266,277,2.28,1.65,1,9,2,-0.1817,4,0.8444,3.3314,2.487,100,100,0 295 | Pt-Zn-Pt(111),*CH3CO → *CH3C + *O,277,266,277,2.28,1.65,1,11,2,-0.1817,3,1.361,3.2498,1.8888,100,100,0 296 | Pt-Zn-Pt(111),*CH2CHO → *CH2CH + *O,277,266,277,2.28,1.65,1,12,2,-0.1817,3,1.9689,4.3744,2.4055,100,100,0 297 | Pt-Zn-Pt(111),*CH2CO → *CH2C + *O,277,266,277,2.28,1.65,1,14,2,-0.1817,2,2.4606,4.2767,1.8161,100,100,0 -------------------------------------------------------------------------------- /ethanol-reforming/database-experiment.csv: -------------------------------------------------------------------------------- 1 | Surface,Total Activity,Reforming,Decomposition,CH4,Reference 2 | Pt(111),0.025,0.980,0.000,0.020,"Skoplyak et al., J. Phys. Chem. B 2006, 110, 1686-1694" 3 | Pt-Ni-Pt(111),0.015,1.000,0.000,0.000,"Skoplyak et al., J. Phys. Chem. B 2006, 110, 1686-1695" 4 | Ni-Pt-Pt(111),0.087,0.850,0.030,0.120,"Skoplyak et al., J. Phys. Chem. B 2006, 110, 1686-1696" 5 | Pt-Fe-Pt(111),0.044,1.000,0.000,0.000,"Skoplyak et al., Catalysis Today 147 (2009) 150–160" 6 | Fe-Pt-Pt(111),0.150,0.640,0.360,0.000,"Skoplyak et al., Catalysis Today 147 (2009) 150–161" 7 | Pt-Ti-Pt(111),0.106,0.280,0.720,0.000,"Skoplyak et al., Catalysis Today 147 (2009) 150–162" 8 | Ti-Pt-Pt(111),0.191,0.450,0.550,0.000,"Skoplyak et al., Catalysis Today 147 (2009) 150–163" 9 | -------------------------------------------------------------------------------- /ethanol-reforming/predicted-TS-RF+GPR.csv: -------------------------------------------------------------------------------- 1 | Surface,Reaction,d_NN(top),d_NN(2nd),d_NN(bulk),EN(top),EN(2nd),Facet,ID,CO_or_CC,Eads(CH3CH2OH),N_H,Initial,Final,Er,Ea,E_TS,has_TS 2 | Pt-Ni-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,249,277,2.28,1.91,1,1,1,-0.28966,5,0.7582,1.0225,0.2643,100.0,2.4713253576648997,0 3 | Pt-Ni-Pt(111),*CH3CHO → *CH3 + *CHO,277,249,277,2.28,1.91,1,2,1,-0.28966,4,0.7379,0.9186,0.1807,100.0,2.332012178906651,0 4 | Pt-Ni-Pt(111),*CH2CH2O → *CH2 + *CH2O,277,249,277,2.28,1.91,1,3,1,-0.28966,4,1.3418,1.9078,0.5660000000000001,100.0,2.846130908176888,0 5 | Pt-Ni-Pt(111),*CH2CO → *CH2 + *CO,277,249,277,2.28,1.91,1,7,1,-0.28966,2,1.3187,1.3508,0.0321,100.0,3.0567065758408862,0 6 | Pt-Ni-Pt(111),*CH3CHO → *CH3CH + *O,277,249,277,2.28,1.91,1,9,2,-0.28966,4,0.7379,1.8388,1.101,100.0,2.699137108709409,0 7 | Ni-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,249,277,277,1.91,2.28,1,1,1,-0.73068,5,-1.0896,-0.8784,0.2113,100.0,0.6454539135335606,0 8 | Ni-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,249,277,277,1.91,2.28,1,3,1,-0.73068,4,-1.3246,-0.5288,0.7958,100.0,0.6179868290827388,0 9 | Ni-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,249,277,277,1.91,2.28,1,8,2,-0.73068,5,-1.0896,-1.662,-0.5723,100.0,0.5747282106265311,0 10 | Cu-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,256,277,277,1.9,2.28,1,1,1,-0.4957,5,-0.6443,0.7082,1.3525,100.0,1.6308402797335526,0 11 | Cu-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,256,277,277,1.9,2.28,1,2,1,-0.4957,4,0.5202,1.0561,0.5359,100.0,1.7202653169041004,0 12 | Cu-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,256,277,277,1.9,2.28,1,3,1,-0.4957,4,0.8809999999999999,1.7643,0.8833,100.0,2.107959615669386,0 13 | Pt-Cu-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,256,277,2.28,1.9,1,1,1,-0.24323000000000003,5,0.8740000000000001,0.9975,0.1235,100.0,2.3563318926673738,0 14 | Pt-Cu-Pt(111),*CH3CHO → *CH3 + *CHO,277,256,277,2.28,1.9,1,2,1,-0.24323000000000003,4,0.7975,0.7737,-0.0238,100.0,2.1484654103943273,0 15 | Pt-Cu-Pt(111),*CH2CHO → *CH2 + *CHO,277,256,277,2.28,1.9,1,5,1,-0.24323000000000003,3,1.3624,1.3609,-0.0015,100.0,2.8181370318355166,0 16 | Pt-Cu-Pt(111),*CHCH2O → *CH + *CH2O,277,256,277,2.28,1.9,1,6,1,-0.24323000000000003,3,1.9382,1.5766,-0.3616,100.0,2.9696413304746008,0 17 | Pt-Cu-Pt(111),*CH3CH2O → *CH3CH2 + *O,277,256,277,2.28,1.9,1,8,2,-0.24323000000000003,5,0.8740000000000001,0.8833,0.0093,100.0,2.3183915696790103,0 18 | Pt-Cu-Pt(111),*CH3CHO → *CH3CH + *O,277,256,277,2.28,1.9,1,9,2,-0.24323000000000003,4,0.7975,1.6066,0.8091,100.0,2.508123790526086,0 19 | Ti-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,289,277,277,1.54,2.28,1,1,1,-1.1991,5,-2.8123,-3.6918,-0.8795,100.0,0.7155026044857614,0 20 | Ti-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,289,277,277,1.54,2.28,1,2,1,-1.1991,4,-2.5284,-3.8608,-1.3324,100.0,0.6321714741205827,0 21 | Ti-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,289,277,277,1.54,2.28,1,3,1,-1.1991,4,-3.9813,-3.7092,0.2721,100.0,0.6494451562981075,0 22 | Ti-Pt-Pt(111),*CH3CO → *CH3 + *CO,289,277,277,1.54,2.28,1,4,1,-1.1991,3,-2.7208,-3.1789,-0.4581,100.0,0.6083511517679892,0 23 | Ti-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,289,277,277,1.54,2.28,1,5,1,-1.1991,3,-1.8716,-3.7684,-1.8968,100.0,0.5551924861494064,0 24 | Ti-Pt-Pt(111),*CHCH2O → *CH + *CH2O,289,277,277,1.54,2.28,1,6,1,-1.1991,3,-2.5524,-2.9329,-0.3805,100.0,0.6104947617693264,0 25 | Ti-Pt-Pt(111),*CH2CO → *CH2 + *CO,289,277,277,1.54,2.28,1,7,1,-1.1991,2,-2.9739999999999998,-2.8372,0.1368,100.0,0.6398585056319431,0 26 | Ti-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,289,277,277,1.54,2.28,1,8,2,-1.1991,5,-2.8123,-5.6125,-2.8002,100.0,0.6662517210697071,0 27 | Ti-Pt-Pt(111),*CH3CHO → *CH3CH + *O,289,277,277,1.54,2.28,1,9,2,-1.1991,4,-2.5284,-5.4448,-2.9164,100.0,0.6041656641756471,0 28 | Ti-Pt-Pt(111),*CH3CO → *CH3C + *O,289,277,277,1.54,2.28,1,11,2,-1.1991,3,-2.7208,-4.7321,-2.0113,100.0,0.5770002067745779,0 29 | Ti-Pt-Pt(111),*CH2CHO → *CH2CH + *O,289,277,277,1.54,2.28,1,12,2,-1.1991,3,-1.8716,-6.0949,-4.2233,100.0,0.5337922662357202,0 30 | Ti-Pt-Pt(111),*CH2CO → *CH2C + *O,289,277,277,1.54,2.28,1,14,2,-1.1991,2,-2.9739999999999998,-5.5212,-2.5472,100.0,0.5926276609406053,0 31 | Pt-Ti-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,289,277,2.28,1.54,1,1,1,-0.212,5,0.92,1.911,0.991,100.0,1.6614340477398035,0 32 | Pt-Ti-Pt(111),*CH3CHO → *CH3 + *CHO,277,289,277,2.28,1.54,1,2,1,-0.212,4,0.8007,2.4102,1.6095,100.0,1.9898610575916307,0 33 | Pt-Ti-Pt(111),*CH2CH2O → *CH2 + *CH2O,277,289,277,2.28,1.54,1,3,1,-0.212,4,2.1592,3.227,1.0678,100.0,2.570157877198765,0 34 | Pt-Ti-Pt(111),*CH3CO → *CH3 + *CO,277,289,277,2.28,1.54,1,4,1,-0.212,3,1.4545,1.9402,0.4857,100.0,1.9026634365530914,0 35 | Pt-Ti-Pt(111),*CH2CHO → *CH2 + *CHO,277,289,277,2.28,1.54,1,5,1,-0.212,3,1.6617,3.6988,2.0371,100.0,2.935339068507025,0 36 | Pt-Ti-Pt(111),*CHCH2O → *CH + *CH2O,277,289,277,2.28,1.54,1,6,1,-0.212,3,3.3964,3.5041,0.1077,100.0,3.0652512162859566,0 37 | Pt-Ti-Pt(111),*CH2CO → *CH2 + *CO,277,289,277,2.28,1.54,1,7,1,-0.212,2,2.7085,3.3238,0.6153,100.0,3.129528092192689,0 38 | Pt-Ti-Pt(111),*CH3CH2O → *CH3CH2 + *O,277,289,277,2.28,1.54,1,8,2,-0.212,5,0.92,2.6463,1.7263,100.0,2.1848001272143307,0 39 | Pt-Ti-Pt(111),*CH3CHO → *CH3CH + *O,277,289,277,2.28,1.54,1,9,2,-0.212,4,0.8007,3.8168,3.0161,100.0,2.585196116963298,0 40 | Pt-Ti-Pt(111),*CH3CO → *CH3C + *O,277,289,277,2.28,1.54,1,11,2,-0.212,3,1.4545,4.1604,2.7059,100.0,3.0415606658891017,0 41 | Pt-Ti-Pt(111),*CH2CHO → *CH2CH + *O,277,289,277,2.28,1.54,1,12,2,-0.212,3,1.6617,4.2196,2.5579,100.0,3.100903932393335,0 42 | Pt-Ti-Pt(111),*CH2CO → *CH2C + *O,277,289,277,2.28,1.54,1,14,2,-0.212,2,2.7085,4.8708,2.1623,100.0,3.9877183248954373,0 43 | Fe-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,248,277,277,1.83,2.28,1,1,1,-0.7819,5,-0.93553,-1.26597,-0.33044,100.0,0.5477836557538124,0 44 | Fe-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,248,277,277,1.83,2.28,1,2,1,-0.7819,4,-0.64928,-1.16182,-0.51254,100.0,0.46628807604902345,0 45 | Fe-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,248,277,277,1.83,2.28,1,3,1,-0.7819,4,-1.5098200000000002,-0.74529,0.76453,100.0,0.5573507397959525,0 46 | Fe-Pt-Pt(111),*CH3CO → *CH3 + *CO,248,277,277,1.83,2.28,1,4,1,-0.7819,3,-0.5073,-0.94821,-0.44091,100.0,0.5884111141933224,0 47 | Fe-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,248,277,277,1.83,2.28,1,5,1,-0.7819,3,-0.43551999999999996,-0.74115,-0.30563,100.0,0.6306314568457468,0 48 | Fe-Pt-Pt(111),*CHCH2O → *CH + *CH2O,248,277,277,1.83,2.28,1,6,1,-0.7819,3,-0.24631999999999998,-0.52288,-0.27656,100.0,0.6671954140877328,0 49 | Fe-Pt-Pt(111),*CH2CO → *CH2 + *CO,248,277,277,1.83,2.28,1,7,1,-0.7819,2,-0.89555,-0.31305,0.5825,100.0,0.9181419097361603,0 50 | Fe-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,248,277,277,1.83,2.28,1,8,2,-0.7819,5,-0.93553,-2.3996,-1.46407,100.0,0.4592500420829805,0 51 | Fe-Pt-Pt(111),*CH3CHO → *CH3CH + *O,248,277,277,1.83,2.28,1,9,2,-0.7819,4,-0.64928,-1.54262,-0.8933399999999999,100.0,0.4211109328601167,0 52 | Fe-Pt-Pt(111),*CH3CO → *CH3C + *O,248,277,277,1.83,2.28,1,11,2,-0.7819,3,-0.5073,-1.90667,-1.39937,100.0,0.46096731460301504,0 53 | Fe-Pt-Pt(111),*CH2CHO → *CH2CH + *O,248,277,277,1.83,2.28,1,12,2,-0.7819,3,-0.43551999999999996,-1.8562599999999998,-1.42074,100.0,0.4612132485144255,0 54 | Fe-Pt-Pt(111),*CH2CO → *CH2C + *O,248,277,277,1.83,2.28,1,14,2,-0.7819,2,-0.89555,-1.4029,-0.50735,100.0,0.7366408474714524,0 55 | Pt-Fe-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,248,277,2.28,1.83,1,1,1,-0.3644,5,0.50267,0.8668399999999999,0.36417,100.0,2.296806613356032,0 56 | Pt-Fe-Pt(111),*CH3CHO → *CH3 + *CHO,277,248,277,2.28,1.83,1,2,1,-0.3644,4,0.6543100000000001,0.89155,0.23724,100.0,2.254942609859792,0 57 | Pt-Fe-Pt(111),*CH2CH2O → *CH2 + *CH2O,277,248,277,2.28,1.83,1,3,1,-0.3644,4,1.18287,1.91567,0.7328,100.0,2.7534546613908657,0 58 | Pt-Fe-Pt(111),*CH3CO → *CH3 + *CO,277,248,277,2.28,1.83,1,4,1,-0.3644,3,0.60096,0.53581,-0.06515,100.0,2.088253019219405,0 59 | Pt-Fe-Pt(111),*CH2CHO → *CH2 + *CHO,277,248,277,2.28,1.83,1,5,1,-0.3644,3,1.09071,1.74763,0.65692,100.0,2.8692267698384253,0 60 | Pt-Fe-Pt(111),*CHCH2O → *CH + *CH2O,277,248,277,2.28,1.83,1,6,1,-0.3644,3,2.18221,2.2158700000000002,0.03366,100.0,3.675146923509166,0 61 | Pt-Fe-Pt(111),*CH2CO → *CH2 + *CO,277,248,277,2.28,1.83,1,7,1,-0.3644,2,1.41144,1.3649200000000001,-0.04652,100.0,2.9267109537103586,0 62 | Pt-Fe-Pt(111),*CH3CH2O → *CH3CH2 + *O,277,248,277,2.28,1.83,1,8,2,-0.3644,5,0.50267,1.1008,0.59813,100.0,2.326630138331421,0 63 | Pt-Fe-Pt(111),*CH3CHO → *CH3CH + *O,277,248,277,2.28,1.83,1,9,2,-0.3644,4,0.6543100000000001,1.93585,1.28154,100.0,2.5739178666557128,0 64 | Pt-Fe-Pt(111),*CH3CO → *CH3C + *O,277,248,277,2.28,1.83,1,11,2,-0.3644,3,0.60096,2.27021,1.66925,100.0,3.010900609432536,0 65 | Pt-Fe-Pt(111),*CH2CHO → *CH2CH + *O,277,248,277,2.28,1.83,1,12,2,-0.3644,3,1.09071,2.7166900000000003,1.62598,100.0,3.64983043776654,0 66 | Pt-Fe-Pt(111),*CH2CO → *CH2C + *O,277,248,277,2.28,1.83,1,14,2,-0.3644,2,1.41144,2.93622,1.52478,100.0,3.9270284724348663,0 67 | Sc-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,325,277,277,1.36,2.28,1,1,1,-5.0734,5,-2.6199,-3.2262,-0.6063,100.0,0.530760305913476,0 68 | Sc-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,325,277,277,1.36,2.28,1,2,1,-5.0734,4,-2.326,-3.05,-0.7240000000000001,100.0,0.5172940039057206,0 69 | Sc-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,325,277,277,1.36,2.28,1,3,1,-5.0734,4,-3.5535,-3.1753,0.3782,100.0,0.5205782202070748,0 70 | Sc-Pt-Pt(111),*CH3CO → *CH3 + *CO,325,277,277,1.36,2.28,1,4,1,-5.0734,3,-2.2535,-1.4701,0.7834,100.0,0.5025999726286209,0 71 | Sc-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,325,277,277,1.36,2.28,1,5,1,-5.0734,3,-2.4038,-2.8534,-0.4496,100.0,0.5024906289726438,0 72 | Sc-Pt-Pt(111),*CHCH2O → *CH + *CH2O,325,277,277,1.36,2.28,1,6,1,-5.0734,3,-2.4272,-9.7992,-7.372000000000001,100.0,0.5098842199635211,0 73 | Sc-Pt-Pt(111),*CH2CO → *CH2 + *CO,325,277,277,1.36,2.28,1,7,1,-5.0734,2,-10.6523,-13.2367,-2.5844,100.0,0.526484278015319,0 74 | Sc-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,325,277,277,1.36,2.28,1,8,2,-5.0734,5,-2.6199,-4.7355,-2.1156,100.0,0.5306855447924209,0 75 | Sc-Pt-Pt(111),*CH3CHO → *CH3CH + *O,325,277,277,1.36,2.28,1,9,2,-5.0734,4,-2.326,-4.5833,-2.2573,100.0,0.5178363958993254,0 76 | Sc-Pt-Pt(111),*CH3CO → *CH3C + *O,325,277,277,1.36,2.28,1,11,2,-5.0734,3,-2.2535,-8.5401,-6.2866,100.0,0.5083499928791173,0 77 | Sc-Pt-Pt(111),*CH2CHO → *CH2CH + *O,325,277,277,1.36,2.28,1,12,2,-5.0734,3,-2.4038,-4.4756,-2.0718,100.0,0.5034259577254958,0 78 | Sc-Pt-Pt(111),*CH2CO → *CH2C + *O,325,277,277,1.36,2.28,1,14,2,-5.0734,2,-10.6523,-8.749,1.9033,100.0,0.5265254692776462,0 79 | Pt-Sc-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,325,277,2.28,1.36,1,1,1,-0.1934,5,1.1078,1.9552,0.8474,100.0,1.430631103761698,0 80 | Pt-Sc-Pt(111),*CH3CHO → *CH3 + *CHO,277,325,277,2.28,1.36,1,2,1,-0.1934,4,0.8284,2.5098,1.6814,100.0,1.7990636909116446,0 81 | Pt-Sc-Pt(111),*CH2CH2O → *CH2 + *CH2O,277,325,277,2.28,1.36,1,3,1,-0.1934,4,2.3766,3.1838,0.8072,100.0,2.1039522238311923,0 82 | Pt-Sc-Pt(111),*CH3CO → *CH3 + *CO,277,325,277,2.28,1.36,1,4,1,-0.1934,3,1.4749,2.0612,0.5863,100.0,1.6413269823583865,0 83 | Pt-Sc-Pt(111),*CH2CHO → *CH2 + *CHO,277,325,277,2.28,1.36,1,5,1,-0.1934,3,1.8163,3.7102,1.8939,100.0,2.289987729312015,0 84 | Pt-Sc-Pt(111),*CHCH2O → *CH + *CH2O,277,325,277,2.28,1.36,1,6,1,-0.1934,3,3.4573,3.2582,-0.1991,100.0,2.234077092387385,0 85 | Pt-Sc-Pt(111),*CH2CO → *CH2 + *CO,277,325,277,2.28,1.36,1,7,1,-0.1934,2,2.6772,3.4144,0.7372,100.0,2.339781798294324,0 86 | Pt-Sc-Pt(111),*CH3CH2O → *CH3CH2 + *O,277,325,277,2.28,1.36,1,8,2,-0.1934,5,1.1078,2.7998,1.692,100.0,1.8839902298852005,0 87 | Pt-Sc-Pt(111),*CH3CHO → *CH3CH + *O,277,325,277,2.28,1.36,1,9,2,-0.1934,4,0.8284,3.8967,3.0683,100.0,2.25212485468838,0 88 | Pt-Sc-Pt(111),*CH3CO → *CH3C + *O,277,325,277,2.28,1.36,1,11,2,-0.1934,3,1.4749,4.1146,2.6397,100.0,2.3585213348729948,0 89 | Pt-Sc-Pt(111),*CH2CHO → *CH2CH + *O,277,325,277,2.28,1.36,1,12,2,-0.1934,3,1.8163,4.3586,2.5423,100.0,2.590609388176623,0 90 | Pt-Sc-Pt(111),*CH2CO → *CH2C + *O,277,325,277,2.28,1.36,1,14,2,-0.1934,2,2.6772,4.9276,2.2504,100.0,3.003964405462414,0 91 | V-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,262,277,277,1.63,2.28,1,1,1,-1.0681,5,-2.5911,-3.6825,-1.0914,100.0,0.6663701525409743,0 92 | V-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,262,277,277,1.63,2.28,1,2,1,-1.0681,4,-2.0588,-3.6203,-1.5615,100.0,0.6040412983502125,0 93 | V-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,262,277,277,1.63,2.28,1,3,1,-1.0681,4,-3.4494,-2.9661,0.4833,100.0,0.6717353541674912,0 94 | V-Pt-Pt(111),*CH3CO → *CH3 + *CO,262,277,277,1.63,2.28,1,4,1,-1.0681,3,-2.4702,-2.5094,-0.0392,100.0,0.6872919716728126,0 95 | V-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,262,277,277,1.63,2.28,1,5,1,-1.0681,3,-2.1447,-3.2339,-1.0892,100.0,0.6355238271825546,0 96 | V-Pt-Pt(111),*CHCH2O → *CH + *CH2O,262,277,277,1.63,2.28,1,6,1,-1.0681,3,-2.1823,-2.343,-0.1607,100.0,0.6858948862511777,0 97 | V-Pt-Pt(111),*CH2CO → *CH2 + *CO,262,277,277,1.63,2.28,1,7,1,-1.0681,2,-2.447,-2.1656,0.2814,100.0,0.7956139840752573,0 98 | V-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,262,277,277,1.63,2.28,1,8,2,-1.0681,5,-2.5911,-5.2063,-2.6152,100.0,0.6219897728646694,0 99 | V-Pt-Pt(111),*CH3CHO → *CH3CH + *O,262,277,277,1.63,2.28,1,9,2,-1.0681,4,-2.0588,-4.8873,-2.8285,100.0,0.5727738275426048,0 100 | V-Pt-Pt(111),*CH3CO → *CH3C + *O,262,277,277,1.63,2.28,1,11,2,-1.0681,3,-2.4702,-4.0289,-1.5587,100.0,0.6234348785397829,0 101 | V-Pt-Pt(111),*CH2CHO → *CH2CH + *O,262,277,277,1.63,2.28,1,12,2,-1.0681,3,-2.1447,-4.8215,-2.6768,100.0,0.5895826011321877,0 102 | V-Pt-Pt(111),*CH2CO → *CH2C + *O,262,277,277,1.63,2.28,1,14,2,-1.0681,2,-2.447,-3.6937,-1.2467,100.0,0.7221648363012713,0 103 | Pt-V-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,262,277,2.28,1.63,1,1,1,-0.272,5,0.6905,1.5596,0.8691,100.0,2.1258583958035846,0 104 | Pt-V-Pt(111),*CH3CHO → *CH3 + *CHO,277,262,277,2.28,1.63,1,2,1,-0.272,4,0.7512,1.8056,1.0544,100.0,2.088783829936789,0 105 | Pt-V-Pt(111),*CH2CH2O → *CH2 + *CH2O,277,262,277,2.28,1.63,1,3,1,-0.272,4,1.6565,2.8177,1.1612,100.0,2.7613943293015044,0 106 | Pt-V-Pt(111),*CH3CO → *CH3 + *CO,277,262,277,2.28,1.63,1,4,1,-0.272,3,1.103,1.4498,0.3468,100.0,2.1929878629000488,0 107 | Pt-V-Pt(111),*CH2CHO → *CH2 + *CHO,277,262,277,2.28,1.63,1,5,1,-0.272,3,1.3721,3.0779,1.7058,100.0,3.2595682093574956,0 108 | Pt-V-Pt(111),*CHCH2O → *CH + *CH2O,277,262,277,2.28,1.63,1,6,1,-0.272,3,2.8488,3.2371,0.3883,100.0,3.630442197172416,0 109 | Pt-V-Pt(111),*CH2CO → *CH2 + *CO,277,262,277,2.28,1.63,1,7,1,-0.272,2,2.2195,2.6567,0.4372,100.0,3.462265867238818,0 110 | Pt-V-Pt(111),*CH3CH2O → *CH3CH2 + *O,277,262,277,2.28,1.63,1,8,2,-0.272,5,0.6905,2.0085,1.318,100.0,2.204152362552758,0 111 | Pt-V-Pt(111),*CH3CHO → *CH3CH + *O,277,262,277,2.28,1.63,1,9,2,-0.272,4,0.7512,3.1995,2.4483,100.0,2.8674433490354363,0 112 | Pt-V-Pt(111),*CH3CO → *CH3C + *O,277,262,277,2.28,1.63,1,11,2,-0.272,3,1.103,3.7505,2.6475,100.0,3.4683666762114043,0 113 | Pt-V-Pt(111),*CH2CHO → *CH2CH + *O,277,262,277,2.28,1.63,1,12,2,-0.272,3,1.3721,3.5980000000000003,2.2259,100.0,3.513450944028348,0 114 | Pt-V-Pt(111),*CH2CO → *CH2C + *O,277,262,277,2.28,1.63,1,14,2,-0.272,2,2.2195,4.3647,2.1452,100.0,4.33001371637624,0 115 | Cr-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,250,277,277,1.66,2.28,1,1,1,-2.095,5,-2.9473,-3.2849,-0.3376,100.0,0.2978996477102348,0 116 | Cr-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,250,277,277,1.66,2.28,1,2,1,-2.095,4,-2.5169,-2.8078,-0.2909,100.0,0.2674430893041392,0 117 | Cr-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,250,277,277,1.66,2.28,1,3,1,-2.095,4,-3.5278,-3.4067,0.1211,100.0,0.2910307395580035,0 118 | Cr-Pt-Pt(111),*CH3CO → *CH3 + *CO,250,277,277,1.66,2.28,1,4,1,-2.095,3,-2.0491,-2.4995,-0.4504,100.0,0.3432503143708893,0 119 | Cr-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,250,277,277,1.66,2.28,1,5,1,-2.095,3,-2.5019,-2.7517,-0.2498,100.0,0.3559069861190233,0 120 | Cr-Pt-Pt(111),*CHCH2O → *CH + *CH2O,250,277,277,1.66,2.28,1,6,1,-2.095,3,-2.1491,-2.5462,-0.3971,100.0,0.34656704204773686,0 121 | Cr-Pt-Pt(111),*CH2CO → *CH2 + *CO,250,277,277,1.66,2.28,1,7,1,-2.095,2,-1.7889,-1.7552,0.0337,100.0,0.5294001143945635,0 122 | Cr-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,250,277,277,1.66,2.28,1,8,2,-2.095,5,-2.9473,-5.1975,-2.2502,100.0,0.2720995696283206,0 123 | Cr-Pt-Pt(111),*CH3CHO → *CH3CH + *O,250,277,277,1.66,2.28,1,9,2,-2.095,4,-2.5169,-4.7459,-2.229,100.0,0.2376320537125739,0 124 | Cr-Pt-Pt(111),*CH3CO → *CH3C + *O,250,277,277,1.66,2.28,1,11,2,-2.095,3,-2.0491,-4.093,-2.0439,100.0,0.30417060668597723,0 125 | Cr-Pt-Pt(111),*CH2CHO → *CH2CH + *O,250,277,277,1.66,2.28,1,12,2,-2.095,3,-2.5019,-4.2002,-1.6983,100.0,0.32547551628786126,0 126 | Cr-Pt-Pt(111),*CH2CO → *CH2C + *O,250,277,277,1.66,2.28,1,14,2,-2.095,2,-1.7889,-3.5814,-1.7925,100.0,0.46258464142011224,0 127 | Pt-Cr-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,250,277,2.28,1.66,1,1,1,-0.7269,5,0.4344,1.0731,0.6387,100.0,2.0271747504864246,0 128 | Pt-Cr-Pt(111),*CH3CHO → *CH3 + *CHO,277,250,277,2.28,1.66,1,2,1,-0.7269,4,0.2852,0.8006,0.5154,100.0,1.7471369667863235,0 129 | Pt-Cr-Pt(111),*CH2CH2O → *CH2 + *CH2O,277,250,277,2.28,1.66,1,3,1,-0.7269,4,1.0035,1.9316,0.9281,100.0,2.358780862613618,0 130 | Pt-Cr-Pt(111),*CH3CO → *CH3 + *CO,277,250,277,2.28,1.66,1,4,1,-0.7269,3,0.4197,0.6936,0.2739,100.0,1.7814347486840763,0 131 | Pt-Cr-Pt(111),*CH2CHO → *CH2 + *CHO,277,250,277,2.28,1.66,1,5,1,-0.7269,3,1.1017,1.8552,0.7535,100.0,2.5552975421587645,0 132 | Pt-Cr-Pt(111),*CHCH2O → *CH + *CH2O,277,250,277,2.28,1.66,1,6,1,-0.7269,3,2.1694,2.3969,0.2275,100.0,3.3152618357477186,0 133 | Pt-Cr-Pt(111),*CH2CO → *CH2 + *CO,277,250,277,2.28,1.66,1,7,1,-0.7269,2,1.4203,1.9012,0.4809,100.0,2.839432186298214,0 134 | Pt-Cr-Pt(111),*CH3CH2O → *CH3CH2 + *O,277,250,277,2.28,1.66,1,8,2,-0.7269,5,0.4344,1.0813,0.6469,100.0,2.0273075621838688,0 135 | Pt-Cr-Pt(111),*CH3CHO → *CH3CH + *O,277,250,277,2.28,1.66,1,9,2,-0.7269,4,0.2852,2.2676,1.9824,100.0,2.3110971661017965,0 136 | Pt-Cr-Pt(111),*CH3CO → *CH3C + *O,277,250,277,2.28,1.66,1,11,2,-0.7269,3,0.4197,2.9138,2.4941,100.0,2.823125480846595,0 137 | Pt-Cr-Pt(111),*CH2CHO → *CH2CH + *O,277,250,277,2.28,1.66,1,12,2,-0.7269,3,1.1017,3.1604,2.0587,100.0,3.4670901406675436,0 138 | Pt-Cr-Pt(111),*CH2CO → *CH2C + *O,277,250,277,2.28,1.66,1,14,2,-0.7269,2,1.4203,3.4508,2.0305,100.0,3.953644398786278,0 139 | Mn-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,224,277,277,1.55,2.28,1,1,1,-1.1195,5,-1.3989,-2.1886,-0.7897,100.0,0.2457130689325685,0 140 | Mn-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,224,277,277,1.55,2.28,1,2,1,-1.1195,4,-1.2795,-1.7397,-0.4602,100.0,0.260785242284162,0 141 | Mn-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,224,277,277,1.55,2.28,1,3,1,-1.1195,4,-2.127,-1.3832,0.7438,100.0,0.3060443561177365,0 142 | Mn-Pt-Pt(111),*CH3CO → *CH3 + *CO,224,277,277,1.55,2.28,1,4,1,-1.1195,3,-0.8673,-1.3793,-0.512,100.0,0.4023765232527969,0 143 | Mn-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,224,277,277,1.55,2.28,1,5,1,-1.1195,3,-1.2930000000000001,-1.2866,0.0064,100.0,0.4221566078717924,0 144 | Mn-Pt-Pt(111),*CHCH2O → *CH + *CH2O,224,277,277,1.55,2.28,1,6,1,-1.1195,3,-0.7584,-1.2462,-0.4878,100.0,0.4061885992721143,0 145 | Mn-Pt-Pt(111),*CH2CO → *CH2 + *CO,224,277,277,1.55,2.28,1,7,1,-1.1195,2,-1.3014,-0.5482,0.7532,100.0,0.6781866305323456,0 146 | Mn-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,224,277,277,1.55,2.28,1,8,2,-1.1195,5,-1.3989,-3.2566,-1.8577,100.0,0.21783364098279911,0 147 | Mn-Pt-Pt(111),*CH3CHO → *CH3CH + *O,224,277,277,1.55,2.28,1,9,2,-1.1195,4,-1.2795,-2.4776,-1.1981,100.0,0.2302850966929464,0 148 | Mn-Pt-Pt(111),*CH3CO → *CH3C + *O,224,277,277,1.55,2.28,1,11,2,-1.1195,3,-0.8673,-2.5572,-1.6899,100.0,0.34763800468856093,0 149 | Mn-Pt-Pt(111),*CH2CHO → *CH2CH + *O,224,277,277,1.55,2.28,1,12,2,-1.1195,3,-1.2930000000000001,-2.4108,-1.1178,100.0,0.3694634436462629,0 150 | Mn-Pt-Pt(111),*CH2CO → *CH2C + *O,224,277,277,1.55,2.28,1,14,2,-1.1195,2,-1.3014,-2.3234,-1.022,100.0,0.5690338185269019,0 151 | Pt-Mn-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,224,277,2.28,1.55,1,1,1,-0.8341,5,0.1395,0.4532,0.3137,100.0,1.8971644010183715,0 152 | Pt-Mn-Pt(111),*CH3CHO → *CH3 + *CHO,277,224,277,2.28,1.55,1,2,1,-0.8341,4,0.1654,0.3545,0.1891,100.0,1.888891930162501,0 153 | Pt-Mn-Pt(111),*CH2CH2O → *CH2 + *CH2O,277,224,277,2.28,1.55,1,3,1,-0.8341,4,0.8073,1.4312,0.6239,100.0,2.304201494988268,0 154 | Pt-Mn-Pt(111),*CH3CO → *CH3 + *CO,277,224,277,2.28,1.55,1,4,1,-0.8341,3,0.0977,0.1351,0.0374,100.0,1.5997571126306835,0 155 | Pt-Mn-Pt(111),*CH2CHO → *CH2 + *CHO,277,224,277,2.28,1.55,1,5,1,-0.8341,3,0.7055,1.3924,0.6869,100.0,2.3233759765022386,0 156 | Pt-Mn-Pt(111),*CHCH2O → *CH + *CH2O,277,224,277,2.28,1.55,1,6,1,-0.8341,3,1.9180000000000001,2.0016,0.0836,100.0,2.753161236380902,0 157 | Pt-Mn-Pt(111),*CH2CO → *CH2 + *CO,277,224,277,2.28,1.55,1,7,1,-0.8341,2,0.9392,1.1005,0.1613,100.0,2.145838834317012,0 158 | Pt-Mn-Pt(111),*CH3CH2O → *CH3CH2 + *O,277,224,277,2.28,1.55,1,8,2,-0.8341,5,0.1395,0.8482,0.7087,100.0,1.8739317669713937,0 159 | Pt-Mn-Pt(111),*CH3CHO → *CH3CH + *O,277,224,277,2.28,1.55,1,9,2,-0.8341,4,0.1654,1.6251,1.4597,100.0,1.983587379433589,0 160 | Pt-Mn-Pt(111),*CH3CO → *CH3C + *O,277,224,277,2.28,1.55,1,11,2,-0.8341,3,0.0977,2.2207,2.123,100.0,2.3593749504304715,0 161 | Pt-Mn-Pt(111),*CH2CHO → *CH2CH + *O,277,224,277,2.28,1.55,1,12,2,-0.8341,3,0.7055,2.5199,1.8144,100.0,2.723921659682187,0 162 | Pt-Mn-Pt(111),*CH2CO → *CH2C + *O,277,224,277,2.28,1.55,1,14,2,-0.8341,2,0.9392,3.0256,2.0864,100.0,3.137831333001655,0 163 | Co-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,250,277,277,1.88,2.28,1,1,1,-0.8774,5,-1.0914,-1.2855,-0.1941,100.0,0.5804117503280425,0 164 | Co-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,250,277,277,1.88,2.28,1,2,1,-0.8774,4,-0.6431,-1.3292,-0.6861,100.0,0.45713828138414125,0 165 | Co-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,250,277,277,1.88,2.28,1,3,1,-0.8774,4,-1.6049,-0.9504,0.6545,100.0,0.5373736410652478,0 166 | Co-Pt-Pt(111),*CH3CO → *CH3 + *CO,250,277,277,1.88,2.28,1,4,1,-0.8774,3,-0.4484,-1.1581,-0.7097,100.0,0.5500350656168658,0 167 | Co-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,250,277,277,1.88,2.28,1,5,1,-0.8774,3,-0.5013,-0.7279,-0.2266,100.0,0.6366582051269655,0 168 | Co-Pt-Pt(111),*CHCH2O → *CH + *CH2O,250,277,277,1.88,2.28,1,6,1,-0.8774,3,-0.2329,-1.0869,-0.8540000000000001,100.0,0.5616974200899931,0 169 | Co-Pt-Pt(111),*CH2CO → *CH2 + *CO,250,277,277,1.88,2.28,1,7,1,-0.8774,2,-0.9131,-0.7566,0.1565,100.0,0.8452649899685533,0 170 | Co-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,250,277,277,1.88,2.28,1,8,2,-0.8774,5,-1.0914,-2.3775,-1.2861,100.0,0.49379270880903137,0 171 | Co-Pt-Pt(111),*CH3CHO → *CH3CH + *O,250,277,277,1.88,2.28,1,9,2,-0.8774,4,-0.6431,-1.5585,-0.9154,100.0,0.4297322095333017,0 172 | Co-Pt-Pt(111),*CH3CO → *CH3C + *O,250,277,277,1.88,2.28,1,11,2,-0.8774,3,-0.4484,-1.9576,-1.5092,100.0,0.44274299549337276,0 173 | Co-Pt-Pt(111),*CH2CHO → *CH2CH + *O,250,277,277,1.88,2.28,1,12,2,-0.8774,3,-0.5013,-1.8331,-1.3318,100.0,0.46161025442092435,0 174 | Co-Pt-Pt(111),*CH2CO → *CH2C + *O,250,277,277,1.88,2.28,1,14,2,-0.8774,2,-0.9131,-1.3763,-0.4632,100.0,0.7293606216364882,0 175 | Pt-Co-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,250,277,2.28,1.88,1,1,1,-0.2925,5,0.6948,1.1122,0.4174,100.0,2.4302940030164732,0 176 | Pt-Co-Pt(111),*CH3CHO → *CH3 + *CHO,277,250,277,2.28,1.88,1,2,1,-0.2925,4,0.7269,1.0472,0.3203,100.0,2.3718962089248343,0 177 | Pt-Co-Pt(111),*CH2CH2O → *CH2 + *CH2O,277,250,277,2.28,1.88,1,3,1,-0.2925,4,1.3793,2.0694,0.6901,100.0,3.0858570004893204,0 178 | Pt-Co-Pt(111),*CH3CO → *CH3 + *CO,277,250,277,2.28,1.88,1,4,1,-0.2925,3,0.6845,0.6378,-0.0467,100.0,2.1494329354167006,0 179 | Pt-Co-Pt(111),*CH2CHO → *CH2 + *CHO,277,250,277,2.28,1.88,1,5,1,-0.2925,3,1.2573,1.8949,0.6376,100.0,3.09950214168244,0 180 | Pt-Co-Pt(111),*CHCH2O → *CH + *CH2O,277,250,277,2.28,1.88,1,6,1,-0.2925,3,2.2094,2.2733,0.0639,100.0,3.744403553904583,0 181 | Pt-Co-Pt(111),*CH2CO → *CH2 + *CO,277,250,277,2.28,1.88,1,7,1,-0.2925,2,1.4752,1.5163,0.0411,100.0,3.0290831606643067,0 182 | Pt-Co-Pt(111),*CH3CH2O → *CH3CH2 + *O,277,250,277,2.28,1.88,1,8,2,-0.2925,5,0.6948,1.1739,0.4791,100.0,2.4514430387896176,0 183 | Pt-Co-Pt(111),*CH3CHO → *CH3CH + *O,277,250,277,2.28,1.88,1,9,2,-0.2925,4,0.7269,1.9662,1.2393,100.0,2.688141346981523,0 184 | Pt-Co-Pt(111),*CH3CO → *CH3C + *O,277,250,277,2.28,1.88,1,11,2,-0.2925,3,0.6845,2.0885,1.4040000000000001,100.0,2.946931576106085,0 185 | Pt-Co-Pt(111),*CH2CHO → *CH2CH + *O,277,250,277,2.28,1.88,1,12,2,-0.2925,3,1.2573,2.6572,1.3999,100.0,3.8054094712480735,0 186 | Pt-Co-Pt(111),*CH2CO → *CH2C + *O,277,250,277,2.28,1.88,1,14,2,-0.2925,2,1.4752,2.8496,1.3744,100.0,4.01598716733136,0 187 | Zn-Pt-Pt(111),*CH3CH2O → *CH3 + *CH2O,266,277,277,1.65,2.28,1,1,1,-0.2631,5,-0.5133,1.0314,1.5447,100.0,1.5776163736369728,0 188 | Zn-Pt-Pt(111),*CH3CHO → *CH3 + *CHO,266,277,277,1.65,2.28,1,2,1,-0.2631,4,0.6184,1.9338,1.3154,100.0,2.0040358448764843,0 189 | Zn-Pt-Pt(111),*CH2CH2O → *CH2 + *CH2O,266,277,277,1.65,2.28,1,3,1,-0.2631,4,1.3228,1.8882,0.5654,100.0,2.09686600697258,0 190 | Zn-Pt-Pt(111),*CH3CO → *CH3 + *CO,266,277,277,1.65,2.28,1,4,1,-0.2631,3,1.1943,1.9964,0.8021,100.0,2.4126243587504295,0 191 | Zn-Pt-Pt(111),*CH2CHO → *CH2 + *CHO,266,277,277,1.65,2.28,1,5,1,-0.2631,3,1.1153,2.7937,1.6784,100.0,2.7663208918410107,0 192 | Zn-Pt-Pt(111),*CHCH2O → *CH + *CH2O,266,277,277,1.65,2.28,1,6,1,-0.2631,3,1.6171,2.5882,0.9711,100.0,2.683870230238626,0 193 | Zn-Pt-Pt(111),*CH2CO → *CH2 + *CO,266,277,277,1.65,2.28,1,7,1,-0.2631,2,1.8847,2.9298,1.0451,100.0,2.8158455335090684,0 194 | Zn-Pt-Pt(111),*CH3CH2O → *CH3CH2 + *O,266,277,277,1.65,2.28,1,8,2,-0.2631,5,-0.5133,0.0612,0.5745,100.0,1.4182135968002307,0 195 | Zn-Pt-Pt(111),*CH3CHO → *CH3CH + *O,266,277,277,1.65,2.28,1,9,2,-0.2631,4,0.6184,1.1358,0.5174,100.0,1.6934581899663486,0 196 | Zn-Pt-Pt(111),*CH3CO → *CH3C + *O,266,277,277,1.65,2.28,1,11,2,-0.2631,3,1.1943,1.8517,0.6574,100.0,2.347229864602323,0 197 | Zn-Pt-Pt(111),*CH2CHO → *CH2CH + *O,266,277,277,1.65,2.28,1,12,2,-0.2631,3,1.1153,1.6739,0.5586,100.0,2.22972884329293,0 198 | Zn-Pt-Pt(111),*CH2CO → *CH2C + *O,266,277,277,1.65,2.28,1,14,2,-0.2631,2,1.8847,2.2964,0.4117,100.0,2.706895475230408,0 199 | Pt-Zn-Pt(111),*CH3CH2O → *CH3 + *CH2O,277,266,277,2.28,1.65,1,1,1,-0.1817,5,1.3155,1.9745,0.659,100.0,2.2942632175854674,0 200 | Pt-Zn-Pt(111),*CH3CHO → *CH3 + *CHO,277,266,277,2.28,1.65,1,2,1,-0.1817,4,0.8444,2.2082,1.3638,100.0,2.3959349846907676,0 201 | Pt-Zn-Pt(111),*CH2CH2O → *CH2 + *CH2O,277,266,277,2.28,1.65,1,3,1,-0.1817,4,2.559,2.9505,0.3915,100.0,2.8284155962916397,0 202 | Pt-Zn-Pt(111),*CH3CO → *CH3 + *CO,277,266,277,2.28,1.65,1,4,1,-0.1817,3,1.361,1.9286,0.5676,100.0,2.5035727259346494,0 203 | Pt-Zn-Pt(111),*CH2CHO → *CH2 + *CHO,277,266,277,2.28,1.65,1,5,1,-0.1817,3,1.9689,3.1842,1.2153,100.0,3.426213379067737,0 204 | Pt-Zn-Pt(111),*CHCH2O → *CH + *CH2O,277,266,277,2.28,1.65,1,6,1,-0.1817,3,3.307,2.9671,-0.3399,100.0,3.260227720312149,0 205 | Pt-Zn-Pt(111),*CH2CO → *CH2 + *CO,277,266,277,2.28,1.65,1,7,1,-0.1817,2,2.4606,2.9316,0.47100000000000003,100.0,3.4304043416728067,0 206 | Pt-Zn-Pt(111),*CH3CH2O → *CH3CH2 + *O,277,266,277,2.28,1.65,1,8,2,-0.1817,5,1.3155,2.5333,1.2178,100.0,2.6693812983341685,0 207 | Pt-Zn-Pt(111),*CH3CHO → *CH3CH + *O,277,266,277,2.28,1.65,1,9,2,-0.1817,4,0.8444,3.3314,2.487,100.0,2.994882137992706,0 208 | Pt-Zn-Pt(111),*CH3CO → *CH3C + *O,277,266,277,2.28,1.65,1,11,2,-0.1817,3,1.361,3.2498,1.8888,100.0,3.3104579230137885,0 209 | Pt-Zn-Pt(111),*CH2CHO → *CH2CH + *O,277,266,277,2.28,1.65,1,12,2,-0.1817,3,1.9689,4.3744,2.4055,100.0,4.088062089798649,0 210 | Pt-Zn-Pt(111),*CH2CO → *CH2C + *O,277,266,277,2.28,1.65,1,14,2,-0.1817,2,2.4606,4.2767,1.8161,100.0,4.192132446108514,0 211 | -------------------------------------------------------------------------------- /ethanol-reforming/predicted-reforming-activity.csv: -------------------------------------------------------------------------------- 1 | Predicted Reforming Activity,Surface 2 | 0.025880354464926522,Pt(111) 3 | 0.09179158747830785,Sc-Pt-Pt(111) 4 | 0.04907611812530039,Pt-Sc-Pt(111) 5 | 0.0880413595377077,Ti-Pt-Pt(111) 6 | 0.031045614840770883,Pt-Ti-Pt(111) 7 | 0.09033708780942909,V-Pt-Pt(111) 8 | 0.039885800943964184,Pt-V-Pt(111) 9 | 0.09833105987862673,Cr-Pt-Pt(111) 10 | 0.027215155347367473,Pt-Cr-Pt(111) 11 | 0.10380746678679328,Mn-Pt-Pt(111) 12 | 0.0617556975327636,Pt-Mn-Pt(111) 13 | 0.09424626227102008,Fe-Pt-Pt(111) 14 | 0.04333717258914991,Pt-Fe-Pt(111) 15 | 0.08854146386010223,Co-Pt-Pt(111) 16 | 0.04013238718058098,Pt-Co-Pt(111) 17 | 0.0733462207520501,Ni-Pt-Pt(111) 18 | 0.013183015544374857,Pt-Ni-Pt(111) 19 | 0.07172790068955981,Cu-Pt-Pt(111) 20 | 0.03411928534339688,Pt-Cu-Pt(111) 21 | 0.13233166847286418,Zn-Pt-Pt(111) 22 | 0.013570273379614445,Pt-Zn-Pt(111) 23 | -------------------------------------------------------------------------------- /ethanol-reforming/predicted-reforming-selectivity-from-total-activity.csv: -------------------------------------------------------------------------------- 1 | Predicted Reforming Selectivity,Surface 2 | 1.0630554503897893,Pt(111) 3 | 0.22467326105417892,Sc-Pt-Pt(111) 4 | 0.32771587874610547,Pt-Sc-Pt(111) 5 | 0.4613966448384588,Ti-Pt-Pt(111) 6 | 0.29347001621372065,Pt-Ti-Pt(111) 7 | 0.3574638590603725,V-Pt-Pt(111) 8 | 0.3987656524716425,Pt-V-Pt(111) 9 | 0.6129346082027151,Cr-Pt-Pt(111) 10 | 0.1964969792767183,Pt-Cr-Pt(111) 11 | 0.7231396804859835,Mn-Pt-Pt(111) 12 | 0.6443337679433876,Pt-Mn-Pt(111) 13 | 0.625738222860442,Fe-Pt-Pt(111) 14 | 0.9908628730218598,Pt-Fe-Pt(111) 15 | 1.062746755895912,Co-Pt-Pt(111) 16 | 1.116240631589518,Pt-Co-Pt(111) 17 | 0.8456367495837278,Ni-Pt-Pt(111) 18 | 0.825797336071518,Pt-Ni-Pt(111) 19 | 0.17059097214412217,Cu-Pt-Pt(111) 20 | 0.07998007684078723,Pt-Cu-Pt(111) 21 | 0.49486146741777104,Zn-Pt-Pt(111) 22 | 0.1252926291552036,Pt-Zn-Pt(111) 23 | -------------------------------------------------------------------------------- /ethanol-reforming/predicted-reforming-selectivity-logit.csv: -------------------------------------------------------------------------------- 1 | Predicted Reforming Selectivity,Surface 2 | 0.45048755841312316,Pt(111) 3 | 0.034671325888909775,Sc-Pt-Pt(111) 4 | 1.002426337007412,Pt-Sc-Pt(111) 5 | 0.756294394423361,Ti-Pt-Pt(111) 6 | 0.8194536826147147,Pt-Ti-Pt(111) 7 | 0.06122529948475453,V-Pt-Pt(111) 8 | 0.29304956923954606,Pt-V-Pt(111) 9 | 0.9820087814143134,Cr-Pt-Pt(111) 10 | 0.08259670905263465,Pt-Cr-Pt(111) 11 | 0.9593157159712316,Mn-Pt-Pt(111) 12 | 0.7537751623741958,Pt-Mn-Pt(111) 13 | 0.913916821880412,Fe-Pt-Pt(111) 14 | 0.8185493608807782,Pt-Fe-Pt(111) 15 | 0.9680865101076731,Co-Pt-Pt(111) 16 | 0.21044084921469747,Pt-Co-Pt(111) 17 | 0.8558942642172428,Ni-Pt-Pt(111) 18 | 0.7743987802869443,Pt-Ni-Pt(111) 19 | -0.007163576900105417,Cu-Pt-Pt(111) 20 | -0.010200871967076945,Pt-Cu-Pt(111) 21 | 1.0083042501630848,Zn-Pt-Pt(111) 22 | 0.9807171798079191,Pt-Zn-Pt(111) 23 | -------------------------------------------------------------------------------- /ethanol-reforming/validation-TS-model-RFR+GPR.pdf: -------------------------------------------------------------------------------- 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-------------------------------------------------------------------------------- /tutorials/README.md: -------------------------------------------------------------------------------- 1 | This directory contains materials used for tutorials. 2 | 3 | # NIOK - Computational Catalysis 4 | 5 | May 25-26, 2023, Wageningen University, Netherlands 6 | 7 | Website: https://niok.nl/computational-catalysis/ 8 | 9 | [**Open notebook in Google Colab**](https://githubtocolab.com/atomisticnet/ml-catalysis/blob/master/tutorials/2023-05-NIOK.ipynb) 10 | 11 | --------------------------------------------------------------------------------