Uncertainty Quantification of Linear Scaling, Machine Learning, and Density Functional Theory Derived Thermodynamics for the Catalytic Partial Oxidation of Methane on Rhodium

Blais, Christopher J.; Xu, Chao; West, Richard H.

doi:10.1021/acs.jpcc.4c05107

Title: Uncertainty Quantification of Linear Scaling, Machine Learning, and Density Functional Theory Derived Thermodynamics for the Catalytic Partial Oxidation of Methane on Rhodium

Journal Article · 03 October 2024 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.4c05107 · OSTI ID:2455041

^[1];

^[1]

Department of Chemical Engineering, Northeastern University, Boston, Massachusetts 02115, United States

Not Available

View Journal Article

Cite

Export

Save

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI ID:: 2455041

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 41 Vol. 128; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (64)

Engineering approximations for activation energies in hydrogen transfer reactions Blowers, Paul; Masel, Rich AIChE Journal, Vol. 46, Issue 10 https://doi.org/10.1002/aic.690461015	journal	October 2000
Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties Kreitz, Bjarne; Lott, Patrick; Studt, Felix Angewandte Chemie International Edition, Vol. 62, Issue 39 https://doi.org/10.1002/anie.202306514	journal	July 2023
CheKiPEUQ Intro 1: Bayesian Parameter Estimation Considering Uncertainty or Error from both Experiments and Theory** Savara, Aditya; Walker, Eric A. ChemCatChem, Vol. 12, Issue 21 https://doi.org/10.1002/cctc.202000953	journal	October 2020
Recent Advances in Heterogeneous Catalysis for Ammonia Synthesis Marakatti, Vijaykumar S.; Gaigneaux, Eric M. ChemCatChem, Vol. 12, Issue 23 https://doi.org/10.1002/cctc.202001141	journal	September 2020
Uncertainty analysis of correlated parameters in automated reaction mechanism generation Gao, Connie W.; Liu, Mengjie; Green, William H. International Journal of Chemical Kinetics, Vol. 52, Issue 4 https://doi.org/10.1002/kin.21348	journal	February 2020
Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical Tables Ruscic, Branko International Journal of Quantum Chemistry, Vol. 114, Issue 17 https://doi.org/10.1002/qua.24605	journal	January 2014
Ensemble slice sampling Karamanis, Minas; Beutler, Florian Statistics and Computing, Vol. 31, Issue 5 https://doi.org/10.1007/s11222-021-10038-2	journal	August 2021
Estimating the Thermochemistry of Adsorbates Based Upon Gas-Phase Properties Goldsmith, C. Franklin Topics in Catalysis, Vol. 55, Issue 5-6 https://doi.org/10.1007/s11244-012-9805-3	journal	April 2012
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
A review of catalytic partial oxidation of methane to synthesis gas with emphasis on reaction mechanisms over transition metal catalysts Christian Enger, Bjørn; Lødeng, Rune; Holmen, Anders Applied Catalysis A: General, Vol. 346, Issue 1-2 https://doi.org/10.1016/j.apcata.2008.05.018	journal	August 2008
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav Computational Materials Science, Vol. 68 https://doi.org/10.1016/j.commatsci.2012.10.028	journal	February 2013
Methane catalytic partial oxidation on autothermal Rh and Pt foam catalysts: Oxidation and reforming zones, transport effects, and approach to thermodynamic equilibrium Horn, R.; Williams, K.; Degenstein, N. Journal of Catalysis, Vol. 249, Issue 2 https://doi.org/10.1016/j.jcat.2007.05.011	journal	July 2007
Combining Computational Modeling with Reaction Kinetics Experiments for Elucidating the In Situ Nature of the Active Site in Catalysis Bhandari, Saurabh; Rangarajan, Srinivas; Mavrikakis, Manos Accounts of Chemical Research, Vol. 53, Issue 9 https://doi.org/10.1021/acs.accounts.0c00340	journal	September 2020
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
Computer-Generated Kinetics for Coupled Heterogeneous/Homogeneous Systems: A Case Study in Catalytic Combustion of Methane on Platinum Blondal, Katrin; Jelic, Jelena; Mazeau, Emily Industrial & Engineering Chemistry Research, Vol. 58, Issue 38 https://doi.org/10.1021/acs.iecr.9b01464	journal	August 2019
Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation Liu, Mengjie; Grinberg Dana, Alon; Johnson, Matthew S. Journal of Chemical Information and Modeling, Vol. 61, Issue 6 https://doi.org/10.1021/acs.jcim.0c01480	journal	May 2021
Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids Scherpelz, Peter; Govoni, Marco; Hamada, Ikutaro Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00114	journal	July 2016
Predicting Adsorption Energies Using Multifidelity Data Tian, Huijie; Rangarajan, Srinivas Journal of Chemical Theory and Computation, Vol. 15, Issue 10 https://doi.org/10.1021/acs.jctc.9b00336	journal	August 2019
Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species Klippenstein, Stephen J.; Harding, Lawrence B.; Ruscic, Branko The Journal of Physical Chemistry A, Vol. 121, Issue 35 https://doi.org/10.1021/acs.jpca.7b05945	journal	August 2017
Hindered Translator and Hindered Rotor Models for Adsorbates: Partition Functions and Entropies Sprowl, Lynza H.; Campbell, Charles T.; Árnadóttir, Líney The Journal of Physical Chemistry C, Vol. 120, Issue 18 https://doi.org/10.1021/acs.jpcc.5b11616	journal	April 2016
Uncertainty Quantification Framework Applied to the Water–Gas Shift Reaction over Pt-Based Catalysts Walker, Eric; Ammal, Salai Cheettu; Terejanu, Gabriel A. The Journal of Physical Chemistry C, Vol. 120, Issue 19 https://doi.org/10.1021/acs.jpcc.6b01348	journal	May 2016
Propagating DFT Uncertainty to Mechanism Determination, Degree of Rate Control, and Coverage Analysis: The Kinetics of Dry Reforming of Methane Wang, Baochuan; Chen, Shuyue; Zhang, Jiaming The Journal of Physical Chemistry C, Vol. 123, Issue 50 https://doi.org/10.1021/acs.jpcc.9b08755	journal	November 2019
Automated Mechanism Generation Using Linear Scaling Relationships and Sensitivity Analyses Applied to Catalytic Partial Oxidation of Methane Mazeau, Emily J.; Satpute, Priyanka; Blöndal, Katrín ACS Catalysis, Vol. 11, Issue 12 https://doi.org/10.1021/acscatal.0c04100	journal	June 2021
Open Catalyst 2020 (OC20) Dataset and Community Challenges Chanussot, Lowik; Das, Abhishek; Goyal, Siddharth ACS Catalysis, Vol. 11, Issue 10 https://doi.org/10.1021/acscatal.0c04525	journal	May 2021
Microkinetic Modeling of Propene Combustion on a Stepped, Metallic Palladium Surface and the Importance of Oxygen Coverage Streibel, Verena; Aljama, Hassan A.; Yang, An-Chih ACS Catalysis, Vol. 12, Issue 3 https://doi.org/10.1021/acscatal.1c03699	journal	January 2022
Propane Dehydrogenation on Platinum Catalysts: Identifying the Active Sites through Bayesian Analysis Fricke, Charles; Rajbanshi, Biplab; Walker, Eric A. ACS Catalysis, Vol. 12, Issue 4 https://doi.org/10.1021/acscatal.1c04844	journal	February 2022
Unraveling the Synergistic Effect of Re and Cs Promoters on Ethylene Epoxidation over Silver Catalysts with Machine Learning-Accelerated First-Principles Simulations Chen, Benjamin W. J.; Wang, Bo; Sullivan, Michael B. ACS Catalysis, Vol. 12, Issue 4 https://doi.org/10.1021/acscatal.1c05419	journal	February 2022
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
The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts Tran, Richard; Lan, Janice; Shuaibi, Muhammed ACS Catalysis, Vol. 13, Issue 5 https://doi.org/10.1021/acscatal.2c05426	journal	February 2023
Scaling Relations and Kinetic Monte Carlo Simulations To Bridge the Materials Gap in Heterogeneous Catalysis Jørgensen, Mikkel; Grönbeck, Henrik ACS Catalysis, Vol. 7, Issue 8 https://doi.org/10.1021/acscatal.7b01194	journal	July 2017
Identifying Active Sites of the Water–Gas Shift Reaction over Titania Supported Platinum Catalysts under Uncertainty Walker, Eric A.; Mitchell, Donald; Terejanu, Gabriel A. ACS Catalysis, Vol. 8, Issue 5 https://doi.org/10.1021/acscatal.7b03531	journal	March 2018
An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts Li, Zheng; Achenie, Luke E. K.; Xin, Hongliang ACS Catalysis, Vol. 10, Issue 7 https://doi.org/10.1021/acscatal.9b05248	journal	March 2020
Novel Heterogeneous Catalysts for CO ₂ Hydrogenation to Liquid Fuels Gao, Peng; Zhang, Lina; Li, Shenggang ACS Central Science, Vol. 6, Issue 10 https://doi.org/10.1021/acscentsci.0c00976	journal	September 2020
Kinetic Modeling of Pt Catalyzed and Computation-Driven Catalyst Discovery for Ethylene Glycol Decomposition Salciccioli, M.; Vlachos, D. G. ACS Catalysis, Vol. 1, Issue 10 https://doi.org/10.1021/cs2003593	journal	August 2011
Chemical Synthesis of Complex Molecules Using Nanoparticle Catalysis Cong, Huan; Porco, John A. ACS Catalysis, Vol. 2, Issue 1 https://doi.org/10.1021/cs200495s	journal	December 2011
Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C ₂₊ Oxygenate Production Yang, Nuoya; Medford, Andrew J.; Liu, Xinyan Journal of the American Chemical Society, Vol. 138, Issue 11 https://doi.org/10.1021/jacs.5b12087	journal	March 2016
Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO ₂ Hydrogenation on Ni(111) Kreitz, Bjarne; Sargsyan, Khachik; Blöndal, Katrín JACS Au https://doi.org/10.1021/jacsau.1c00276	journal	August 2021
Density-Functional Theory Study of NH _x Oxidation and Reverse Reactions on the Rh(111) Surface Popa, C.; van Santen, R. A.; Jansen, A. P. J. The Journal of Physical Chemistry C, Vol. 111, Issue 27 https://doi.org/10.1021/jp071072g	journal	July 2007
Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling Sutton, Jonathan E.; Guo, Wei; Katsoulakis, Markos A. Nature Chemistry, Vol. 8, Issue 4 https://doi.org/10.1038/nchem.2454	journal	February 2016
Quantum-chemical insights from deep tensor neural networks Schütt, Kristof T.; Arbabzadah, Farhad; Chmiela, Stefan Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms13890	journal	January 2017
To address surface reaction network complexity using scaling relations machine learning and DFT calculations Ulissi, Zachary W.; Medford, Andrew J.; Bligaard, Thomas Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14621	journal	March 2017
Infusing theory into deep learning for interpretable reactivity prediction Wang, Shih-Han; Pillai, Hemanth Somarajan; Wang, Siwen Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-25639-8	journal	September 2021
Machine-learning atomic simulation for heterogeneous catalysis Chen, Dongxiao; Shang, Cheng; Liu, Zhi-Pan npj Computational Materials, Vol. 9, Issue 1 https://doi.org/10.1038/s41524-022-00959-5	journal	January 2023
Highlights and challenges in the selective reduction of carbon dioxide to methanol Navarro-Jaén, Sara; Virginie, Mirella; Bonin, Julien Nature Reviews Chemistry, Vol. 5, Issue 8 https://doi.org/10.1038/s41570-021-00289-y	journal	June 2021
Bridging the complexity gap in computational heterogeneous catalysis with machine learning Mou, Tianyou; Pillai, Hemanth Somarajan; Wang, Siwen Nature Catalysis, Vol. 6, Issue 2 https://doi.org/10.1038/s41929-023-00911-w	journal	February 2023
Steady state oxygenreduction and cyclic voltammetry Rossmeisl, Jan; Karlberg, Gustav S.; Jaramillo, Thomas Faraday Discuss., Vol. 140 https://doi.org/10.1039/B802129E	journal	January 2009
Scaling relations between adsorption energies for computational screening and design of catalysts Montemore, Matthew M.; Medlin, J. Will Catal. Sci. Technol., Vol. 4, Issue 11 https://doi.org/10.1039/C4CY00335G	journal	January 2014
Mechanistic insights into nitrogen fixation by nitrogenase enzymes Varley, J. B.; Wang, Y.; Chan, K. Physical Chemistry Chemical Physics, Vol. 17, Issue 44 https://doi.org/10.1039/C5CP04034E	journal	January 2015
Atomic and molecular adsorption on Rh(111) Mavrikakis, M.; Rempel, J.; Greeley, J. The Journal of Chemical Physics, Vol. 117, Issue 14 https://doi.org/10.1063/1.1507104	journal	October 2002
Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach Döpking, Sandra; Plaisance, Craig P.; Strobusch, Daniel The Journal of Chemical Physics, Vol. 148, Issue 3 https://doi.org/10.1063/1.5004770	journal	January 2018
Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges Pineda, M.; Stamatakis, M. The Journal of Chemical Physics, Vol. 156, Issue 12 https://doi.org/10.1063/5.0083251	journal	March 2022
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
The atomic simulation environment—a Python library for working with atoms Hjorth Larsen, Ask; Jørgen Mortensen, Jens; Blomqvist, Jakob Journal of Physics: Condensed Matter, Vol. 29, Issue 27 https://doi.org/10.1088/1361-648X/aa680e	journal	June 2017
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648X/aa8f79	journal	October 2017
`zeus`: a python implementation of ensemble slice sampling for efficient Bayesian parameter inference Karamanis, Minas; Beutler, Florian; Peacock, John A. Monthly Notices of the Royal Astronomical Society, Vol. 508, Issue 3 https://doi.org/10.1093/mnras/stab2867	journal	October 2021
Reply to “Comment on ‘Energy and pressure versus volume: Equations of state motivated by the stabilized jellium model’ ” Alchagirov, Alim B.; Perdew, John P.; Boettger, Jonathan C. Physical Review B, Vol. 67, Issue 2 https://doi.org/10.1103/PhysRevB.67.026103	journal	January 2003
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation Wellendorff, Jess; Lundgaard, Keld T.; Møgelhøj, Andreas Physical Review B, Vol. 85, Issue 23 https://doi.org/10.1103/PhysRevB.85.235149	journal	June 2012
Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties Xie, Tian; Grossman, Jeffrey C. Physical Review Letters, Vol. 120, Issue 14 https://doi.org/10.1103/PhysRevLett.120.145301	journal	April 2018
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
On Information and Sufficiency Kullback, S.; Leibler, R. A. The Annals of Mathematical Statistics, Vol. 22, Issue 1 https://doi.org/10.1214/aoms/1177729694	journal	March 1951
Active Thermochemical Tables (ATcT) Thermochemical Values ver. 1.122r Ruscic, Branko; Bross, David Argonne National Laboratory (ANL), Argonne, IL (United States); Argonne National Laboratory (ANL) https://doi.org/10.17038/CSE/1822363	dataset	January 2021
Grand Challenges in Computational Catalysis Studt, Felix Frontiers in Catalysis, Vol. 1 https://doi.org/10.3389/fctls.2021.658965	journal	April 2021
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions Schütt, Kristof T.; Kindermans, Pieter-Jan; Sauceda, Huziel E. arXiv https://doi.org/10.48550/arXiv.1706.08566	text	January 2017

Similar Records

Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory

Journal Article · 2016 · Journal of Computational Physics · OSTI ID:1347460

Aldegunde, Manuel; Kermode, James R.; Zabaras, Nicholas

Quantification of Uncertainties in Nuclear Density Functional Theory

Journal Article · 2015 · Nuclear Data Sheets · OSTI ID:22436768

McDonnell, J. D.; Higdon, D.; Sarich, J.; +1 more

Quantification of Uncertainties in Nuclear Density Functional Theory

Journal Article · 2014 · Nuclear Data Sheets · OSTI ID:1565305

Schunck, N.; McDonnell, J. D.; Higdon, D.; +2 more

Title: Uncertainty Quantification of Linear Scaling, Machine Learning, and Density Functional Theory Derived Thermodynamics for the Catalytic Partial Oxidation of Methane on Rhodium

Citation Formats

References (64)

Similar Records

Related Subjects