Machine Learning-Based Prediction of Activation Energies for Chemical Reactions on Metal Surfaces

Hutton, Daniel J.; Cordes, Kari E.; Michel, Carine; Göltl, Florian

doi:10.1021/acs.jcim.3c00740

Machine Learning-Based Prediction of Activation Energies for Chemical Reactions on Metal Surfaces

Journal Article · 18 September 2023 · Journal of Chemical Information and Modeling

DOI:https://doi.org/10.1021/acs.jcim.3c00740· OSTI ID:2422995

Hutton, Daniel J. ^[1]; Cordes, Kari E. ^[1]; ^[2]; ^[1]

Department of Biosystems Engineering, The University of Arizona, 1177 E. Fourth St., Tucson, Arizona 85719, United States
ENSL, CNRS, Laboratoire de Chimie UMR 5182, 46 Allée d’Italie, F69364 Lyon, France

Not provided.

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 2422995

Journal Information:: Journal of Chemical Information and Modeling, Journal Name: Journal of Chemical Information and Modeling Journal Issue: 19 Vol. 63; ISSN 1549-9596

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (39)

Predicting Chemical Reaction Barriers with a Machine Learning Model Singh, Aayush R.; Rohr, Brian A.; Gauthier, Joseph A. Catalysis Letters, Vol. 149, Issue 9 https://doi.org/10.1007/s10562-019-02705-x	journal	March 2019
Adsorbate Bond Number Dependency for σ- and π-bonds in Linear Scaling Relationships Vogt, Charlotte The Journal of Physical Chemistry C, Vol. 127, Issue 11 https://doi.org/10.1021/acs.jpcc.3c00727	journal	March 2023
Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted−Evans−Polanyi Relations Ferrin, P.; Simonetti, D.; Kandoi, S. Journal of the American Chemical Society, Vol. 131, Issue 16 https://doi.org/10.1021/ja8099322	journal	April 2009
Acid and Basic Catalysis. Bronsted, J. N. Chemical Reviews, Vol. 5, Issue 3 https://doi.org/10.1021/cr60019a001	journal	October 1928
Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design Greeley, Jeffrey Annual Review of Chemical and Biomolecular Engineering, Vol. 7, Issue 1 https://doi.org/10.1146/annurev-chembioeng-080615-034413	journal	June 2016
Understanding trends in C–H bond activation in heterogeneous catalysis Latimer, Allegra A.; Kulkarni, Ambarish R.; Aljama, Hassan Nature Materials, Vol. 16, Issue 2 https://doi.org/10.1038/nmat4760	journal	October 2016
Generalized Brønsted‐Evans‐Polanyi Relationships for Reactions on Metal Surfaces from Machine Learning Göltl, Florian; Mavrikakis, Manos ChemCatChem, Vol. 14, Issue 24 https://doi.org/10.1002/cctc.202201108	journal	November 2022
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals Wellendorff, Jess; Silbaugh, Trent L.; Garcia-Pintos, Delfina Surface Science, Vol. 640 https://doi.org/10.1016/j.susc.2015.03.023	journal	October 2015
Rapid estimation of activation energy in heterogeneous catalytic reactions via machine learning: Rapid Estimation of Activation Energy in Heterogeneous Catalytic Reactions via Machine Learning Takahashi, Keisuke; Miyazato, Itsuki Journal of Computational Chemistry, Vol. 39, Issue 28 https://doi.org/10.1002/jcc.25567	journal	October 2018
Activity and Selectivity Trends in Synthesis Gas Conversion to Higher Alcohols Medford, Andrew J.; Lausche, Adam C.; Abild-Pedersen, Frank Topics in Catalysis, Vol. 57, Issue 1-4 https://doi.org/10.1007/s11244-013-0169-0	journal	October 2013
Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers Calle-Vallejo, Federico; Loffreda, David; Koper, Marc T. M. Nature Chemistry, Vol. 7, Issue 5 https://doi.org/10.1038/nchem.2226	journal	April 2015
Reproducibility in density functional theory calculations of solids Lejaeghere, K.; Bihlmayer, G.; Bjorkman, T. Science, Vol. 351, Issue 6280 https://doi.org/10.1126/science.aad3000	journal	March 2016
Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces Abild-Pedersen, F.; Greeley, J.; Studt, F. Physical Review Letters, Vol. 99, Issue 1 https://doi.org/10.1103/PhysRevLett.99.016105	journal	July 2007
Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions Wang, Shengguang; Temel, Burcin; Shen, Juan Catalysis Letters, Vol. 141, Issue 3 https://doi.org/10.1007/s10562-010-0477-y	journal	November 2010
Reactivity Theory of Transition-Metal Surfaces: A Brønsted−Evans−Polanyi Linear Activation Energy−Free-Energy Analysis van Santen, Rutger A.; Neurock, Matthew; Shetty, Sharan G. Chemical Reviews, Vol. 110, Issue 4 https://doi.org/10.1021/cr9001808	journal	December 2009
Universality in Heterogeneous Catalysis Nørskov, J. K.; Bligaard, T.; Logadottir, A. Journal of Catalysis, Vol. 209, Issue 2 https://doi.org/10.1006/jcat.2002.3615	journal	July 2002
Fast Prediction of Selectivity in Heterogeneous Catalysis from Extended Brønsted-Evans-Polanyi Relations: A Theoretical Insight Loffreda, David; Delbecq, Françoise; Vigné, Fabienne Angewandte Chemie, Vol. 121, Issue 47 https://doi.org/10.1002/ange.200902800	journal	September 2009
New design paradigm for heterogeneous catalysts Vojvodic, Aleksandra; Nørskov, Jens K. National Science Review, Vol. 2, Issue 2 https://doi.org/10.1093/nsr/nwv023	journal	April 2015
Trade-Off between Accuracy and Universality in Linear Energy Relations for Alcohol Dehydrogenation on Transition Metals Zaffran, Jérémie; Michel, Carine; Delbecq, Françoise The Journal of Physical Chemistry C, Vol. 119, Issue 23 https://doi.org/10.1021/acs.jpcc.5b01703	journal	June 2015
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
On the introduction of thermodynamic variables into reaction kinetics Evans, M. G.; Polanyi, M. Transactions of the Faraday Society, Vol. 33 https://doi.org/10.1039/tf9373300448	journal	January 1937
Electronic Factors Governing Ethylene Hydrogenation and Dehydrogenation Activity of Pseudomorphic PdML/Re(0001), PdML/Ru(0001), Pd(111), and PdML/Au(111) Surfaces Pallassana, Venkataraman; Neurock, Matthew Journal of Catalysis, Vol. 191, Issue 2 https://doi.org/10.1006/jcat.1999.2724	journal	April 2000
Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis Steiner, Miguel; Reiher, Markus Topics in Catalysis, Vol. 65, Issue 1-4 https://doi.org/10.1007/s11244-021-01543-9	journal	January 2022
First-Principles-Based Microkinetics Simulations of Synthesis Gas Conversion on a Stepped Rhodium Surface Filot, Ivo A. W.; Broos, Robin J. P.; van Rijn, Jeaphianne P. M. ACS Catalysis, Vol. 5, Issue 9 https://doi.org/10.1021/acscatal.5b01391	journal	August 2015
Inertia and driving force of chemical reactions Evans, M. G.; Polanyi, M. Transactions of the Faraday Society, Vol. 34 https://doi.org/10.1039/tf9383400011	journal	January 1938
A generalized-gradient approximation exchange hole model for dispersion coefficients Steinmann, Stephan N.; Corminboeuf, Clemence The Journal of Chemical Physics, Vol. 134, Issue 4 https://doi.org/10.1063/1.3545985	journal	January 2011
Prediction of Transition-State Energies of Hydrodeoxygenation Reactions on Transition-Metal Surfaces Based on Machine Learning Abdelfatah, Kareem; Yang, Wenqiang; Vijay Solomon, Rajadurai The Journal of Physical Chemistry C, Vol. 123, Issue 49 https://doi.org/10.1021/acs.jpcc.9b10507	journal	November 2019
Chemical reaction networks and opportunities for machine learning Wen, Mingjian; Spotte-Smith, Evan Walter Clark; Blau, Samuel M. Nature Computational Science, Vol. 3, Issue 1 https://doi.org/10.1038/s43588-022-00369-z	journal	January 2023
Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces Michaelides, Angelos; Liu, Z. -P.; Zhang, C. J. Journal of the American Chemical Society, Vol. 125, Issue 13 https://doi.org/10.1021/ja027366r	journal	April 2003
Three Grand Challenges for the Computational Design of Heterogeneous Catalysts Göltl, Florian The Journal of Physical Chemistry C, Vol. 126, Issue 7 https://doi.org/10.1021/acs.jpcc.1c10291	journal	February 2022
Accurate and Efficient Method for Many-Body van der Waals Interactions Tkatchenko, Alexandre; DiStasio, Robert A.; Car, Roberto Physical Review Letters, Vol. 108, Issue 23 https://doi.org/10.1103/PhysRevLett.108.236402	journal	June 2012
Generic approach to access barriers in dehydrogenation reactions Yu, Liang; Vilella, Laia; Abild-Pedersen, Frank Communications Chemistry, Vol. 1, Issue 1 https://doi.org/10.1038/s42004-017-0001-z	journal	March 2018
Exploring catalytic reaction networks with machine learning Margraf, Johannes T.; Jung, Hyunwook; Scheurer, Christoph Nature Catalysis, Vol. 6, Issue 2 https://doi.org/10.1038/s41929-022-00896-y	journal	January 2023
A Theoretical and Computational Analysis of Linear Free Energy Relations for the Estimation of Activation Energies Sutton, Jonathan E.; Vlachos, Dionisios G. ACS Catalysis, Vol. 2, Issue 8 https://doi.org/10.1021/cs3003269	journal	July 2012
The theory of reactions involving proton transfers Bell, Ronald Percy Proceedings of the Royal Society of London. Series A - Mathematical and Physical Sciences, Vol. 154, Issue 882, p. 414-429 https://doi.org/10.1098/rspa.1936.0060	journal	April 1936
From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis Medford, Andrew J.; Vojvodic, Aleksandra; Hummelshøj, Jens S. Journal of Catalysis, Vol. 328 https://doi.org/10.1016/j.jcat.2014.12.033	journal	August 2015
Universal transition state scaling relations for (de)hydrogenation over transition metals Wang, S.; Petzold, V.; Tripkovic, V. Physical Chemistry Chemical Physics, Vol. 13, Issue 46 https://doi.org/10.1039/c1cp20547a	journal	January 2011
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers Calle-Vallejo, Federico; Martínez, José I.; García-Lastra, Juan M. Angewandte Chemie International Edition, Vol. 53, Issue 32 https://doi.org/10.1002/anie.201402958	journal	June 2014

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