Automated descriptor selection, volcano curve generation, and active site determination using the DescMAP software

Zong, Xue; Lym, Jonathan; Vlachos, Dionisios G.

doi:10.1016/j.cpc.2023.108754

Title: Automated descriptor selection, volcano curve generation, and active site determination using the DescMAP software

Journal Article · Wed May 10 20:00:00 EDT 2023 · Computer Physics Communications

DOI: https://doi.org/10.1016/j.cpc.2023.108754 · OSTI ID:2418549

Zong, Xue ^[1]; Lym, Jonathan ^[2];

^[2]

Univ. of Delaware, Newark, DE (United States); Energy Frontier Research Centers (EFRC) (United States). Catalysis Center for Energy Innovation (CCEI); American Institute of Chemical Engineers (AIChE), New York, NY (United States). RAPID Manufacturing Institute; OSTI
Univ. of Delaware, Newark, DE (United States); Energy Frontier Research Centers (EFRC) (United States). Catalysis Center for Energy Innovation (CCEI); American Institute of Chemical Engineers (AIChE), New York, NY (United States). RAPID Manufacturing Institute

The material space for catalyst discovery is expansive. Volcano curves are traditionally employed to provide physical insights into optimal catalyst characteristics for new material selection. Their generation lies on a single descriptor picked using expert knowledge. Here we present DescMAP, a Python-based software, to automate the selection of descriptors, the generation of volcano maps, and the identification of active sites for structure-sensitive reactions. Here, we consider traditional energy-based and geometric descriptors for structure-sensitive reactions. DescMAP is integrated with the Virtual Kinetic Laboratory (VLab) to provide multiple functionalities. It inputs spreadsheets or template files for flexibility and outputs interactive graphs for post-processing. We demonstrate its features using the non-oxidative dehydrogenation of ethane to ethylene over (111) closed-packed surfaces and the methane total oxidation over various Pt facets. It can be easily applied to other complex chemistries and achieves quick screening of potential catalysts.

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Research Organization:: American Institute of Chemical Engineers (AIChE), New York, NY (United States)

Sponsoring Organization:: USDOE; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Manufacturing Office

Grant/Contract Number:: EE0007888

OSTI ID:: 2418549

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Journal Issue: C Vol. 290; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (31)

Combinatorial Heterogeneous Catalysis—A New Path in an Old Field Senkan, Selim Angewandte Chemie International Edition, Vol. 40, Issue 2 https://doi.org/10.1002/1521-3773(20010119)40:2<312::AID-ANIE312>3.0.CO;2-I	journal	January 2001
The Growing Impact of Catalysis in the Pharmaceutical Industry Busacca, Carl A.; Fandrick, Daniel R.; Song, Jinhua J. Advanced Synthesis & Catalysis, Vol. 353, Issue 11-12 https://doi.org/10.1002/adsc.201100488	journal	August 2011
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
Principal Component Analysis of Catalytic Functions in the Composition Space of Heterogeneous Catalysts Sieg, Simone C.; Suh, Changwon; Schmidt, Timm QSAR & Combinatorial Science, Vol. 26, Issue 4 https://doi.org/10.1002/qsar.200620074	journal	April 2007
CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends Medford, Andrew J.; Shi, Chuan; Hoffmann, Max J. Catalysis Letters, Vol. 145, Issue 3 https://doi.org/10.1007/s10562-015-1495-6	journal	February 2015
Electronic Structure Engineering in Heterogeneous Catalysis: Identifying Novel Alloy Catalysts Based on Rapid Screening for Materials with Desired Electronic Properties Xin, Hongliang; Holewinski, Adam; Schweitzer, Neil Topics in Catalysis, Vol. 55, Issue 5-6 https://doi.org/10.1007/s11244-012-9794-2	journal	April 2012
Catalysis and sustainable (green) chemistry Centi, Gabriele; Perathoner, Siglinda Catalysis Today, Vol. 77, Issue 4 https://doi.org/10.1016/S0920-5861(02)00374-7	journal	January 2003
A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior Salciccioli, M.; Stamatakis, M.; Caratzoulas, S. Chemical Engineering Science, Vol. 66, Issue 19 https://doi.org/10.1016/j.ces.2011.05.050	journal	October 2011
A Python Multiscale Thermochemistry Toolbox (pMuTT) for thermochemical and kinetic parameter estimation Lym, Jonathan; Wittreich, Gerhard R.; Vlachos, Dionisios G. Computer Physics Communications, Vol. 247 https://doi.org/10.1016/j.cpc.2019.106864	journal	February 2020
Python Group Additivity (pGrAdd) software for estimating species thermochemical properties Wittreich, Gerhard R.; Vlachos, Dionisios G. Computer Physics Communications, Vol. 273 https://doi.org/10.1016/j.cpc.2021.108277	journal	April 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
Heterogeneous Catalysis: A Central Science for a Sustainable Future Friend, Cynthia M.; Xu, Bingjun Accounts of Chemical Research, Vol. 50, Issue 3 https://doi.org/10.1021/acs.accounts.6b00510	journal	March 2017
110th Anniversary: Kinetics and X-ray Absorption Spectroscopy in Methane Total Oxidation over Alumina-Supported Pt, Pd, and Ag–Pd Catalysts Lee, Garam; Zheng, Weiqing; Goulas, Konstantinos A. Industrial & Engineering Chemistry Research, Vol. 58, Issue 38 https://doi.org/10.1021/acs.iecr.9b03094	journal	August 2019
Exploring Structure-Sensitive Relations for Small Species Adsorption Using Machine Learning Zong, Xue; Vlachos, Dionisios G. Journal of Chemical Information and Modeling, Vol. 62, Issue 18 https://doi.org/10.1021/acs.jcim.2c00872	journal	September 2022
Effect of Tin Coverage on Selectivity for Ethane Dehydrogenation over Platinum–Tin Alloys Hook, Alec; Massa, Jacob D.; Celik, Fuat E. The Journal of Physical Chemistry C, Vol. 120, Issue 48 https://doi.org/10.1021/acs.jpcc.6b08407	journal	November 2016
Detailed Microkinetics for the Oxidation of Exhaust Gas Emissions through Automated Mechanism Generation Kreitz, Bjarne; Lott, Patrick; Bae, Jongyoon ACS Catalysis, Vol. 12, Issue 18 https://doi.org/10.1021/acscatal.2c03378	journal	August 2022
Computational Design of Active Site Structures with Improved Transition-State Scaling for Ammonia Synthesis Singh, Aayush R.; Montoya, Joseph H.; Rohr, Brian A. ACS Catalysis, Vol. 8, Issue 5 https://doi.org/10.1021/acscatal.8b00106	journal	March 2018
Selectivity of Synthesis Gas Conversion to C ₂₊ Oxygenates on fcc(111) Transition-Metal Surfaces Schumann, Julia; Medford, Andrew J.; Yoo, Jong Suk ACS Catalysis, Vol. 8, Issue 4 https://doi.org/10.1021/acscatal.8b00201	journal	March 2018
Mechanistic Insights into the Synthesis of Higher Alcohols from Syngas on CuCo Alloys Cao, Ang; Schumann, Julia; Wang, Tao ACS Catalysis, Vol. 8, Issue 11 https://doi.org/10.1021/acscatal.8b01596	journal	September 2018
Acid and Basic Catalysis. Bronsted, J. N. Chemical Reviews, Vol. 5, Issue 3 https://doi.org/10.1021/cr60019a001	journal	October 1928
Additivity rules for the estimation of thermochemical properties Benson, Sidney W.; Cruickshank, F. R.; Golden, D. M. Chemical Reviews, Vol. 69, Issue 3 https://doi.org/10.1021/cr60259a002	journal	June 1969
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
A Method for Evaluating and Correlating Thermodynamic Da ta Shomate, C. Howard The Journal of Physical Chemistry, Vol. 58, Issue 4 https://doi.org/10.1021/j150514a018	journal	April 1954
Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals García-Muelas, Rodrigo; López, Núria Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-12709-1	journal	October 2019
Coordination numbers for unraveling intrinsic size effects in gold-catalyzed CO oxidation Wang, Siwen; Omidvar, Noushin; Marx, Emily Physical Chemistry Chemical Physics, Vol. 20, Issue 9 https://doi.org/10.1039/C8CP00102B	journal	January 2018
Reconciling experimental catalytic data stemming from structure sensitivity Zong, Xue; Vlachos, Dionisios G. Chemical Science, Vol. 14, Issue 16 https://doi.org/10.1039/D2SC06819B	journal	January 2023
Further considerations on the thermodynamics of chemical equilibria and reaction rates Evans, M. G.; Polanyi, M. Transactions of the Faraday Society, Vol. 32 https://doi.org/10.1039/tf9363201333	journal	January 1936
A Comparison of Three Methods for Selecting Values of Input Variables in the Analysis of Output From a Computer Code Mckay, M. D.; Beckman, R. J.; Conover, W. J. Technometrics, Vol. 42, Issue 1 https://doi.org/10.1080/00401706.2000.10485979	journal	February 2000
Combinatorial screening for new materials in unconstrained composition space with machine learning Meredig, B.; Agrawal, A.; Kirklin, S. Physical Review B, Vol. 89, Issue 9 https://doi.org/10.1103/PhysRevB.89.094104	journal	March 2014
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
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

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