Unifying thermochemistry concepts in computational heterogeneous catalysis

Kreitz, Bjarne; Gusmão, Gabriel S.; Nai, Dingqi; Sahoo, Sushree Jagriti; Peterson, Andrew A.; Bross, David H.; Goldsmith, C. Franklin; Medford, Andrew J.

doi:10.1039/D4CS00768A

Title: Unifying thermochemistry concepts in computational heterogeneous catalysis

Journal Article · 20 January 2025 · Chemical Society Reviews

DOI: https://doi.org/10.1039/D4CS00768A · OSTI ID:2479219

^[1];

^[2]; Nai, Dingqi ^[2]; Sahoo, Sushree Jagriti ^[2];

^[1];

^[3];

^[1];

^[2]

School of Engineering, Brown University, Providence, Rhode Island 02912, USA
School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA
Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, USA

Thermophysical properties of adsorbates and gas-phase species define the free energy landscape of heterogeneously catalyzed processes and are pivotal for an atomistic understanding of the catalyst performance.

View Journal Article

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: NONE; SC0019441; AC02-06CH11357

OSTI ID:: 2479219

Journal Information:: Chemical Society Reviews, Journal Name: Chemical Society Reviews Journal Issue: 2 Vol. 54; ISSN 0306-0012; ISSN CSRVBR

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

References (207)

Fundamental Concepts in Heterogeneous Catalysis Nørskov, Jens K.; Studt, Felix; Abild-Pedersen, Frank John Wiley & Sons, Inc. https://doi.org/10.1002/9781118892114	book	January 2014
Handbook of Heterogeneous Catalysis https://doi.org/10.1002/9783527610044	book	March 2008
Density Functional Theory in Heterogeneous Catalysis Sit, Patrick; Zhang, Linghai Heterogeneous Catalysts: Advanced Design, Characterization and Applications, II https://doi.org/10.1002/9783527813599.ch23	other	February 2021
Machine learning for heterogeneous catalyst design and discovery Goldsmith, Bryan R.; Esterhuizen, Jacques; Liu, Jin-Xun AIChE Journal, Vol. 64, Issue 7 https://doi.org/10.1002/aic.16198	journal	May 2018
CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis Hummelshøj, Jens S.; Abild-Pedersen, Frank; Studt, Felix Angewandte Chemie International Edition, Vol. 51, Issue 1 https://doi.org/10.1002/anie.201107947	journal	December 2011
Identifying Different Types of Catalysts for CO ₂ Reduction by Ethane through Dry Reforming and Oxidative Dehydrogenation Porosoff, Marc D.; Myint, Myat Noe Zin; Kattel, Shyam Angewandte Chemie International Edition, Vol. 54, Issue 51 https://doi.org/10.1002/anie.201508128	journal	November 2015
Achieving Digital Catalysis: Strategies for Data Acquisition, Storage and Use Marshall, Clara Patricia; Schumann, Julia; Trunschke, Annette Angewandte Chemie International Edition, Vol. 62, Issue 30 https://doi.org/10.1002/anie.202302971	journal	May 2023
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
The Mechanism of CO and CO ₂ Hydrogenation to Methanol over Cu-Based Catalysts Studt, Felix; Behrens, Malte; Kunkes, Edward L. ChemCatChem, Vol. 7, Issue 7 https://doi.org/10.1002/cctc.201500123	journal	March 2015
Future Challenges in Heterogeneous Catalysis: Understanding Catalysts under Dynamic Reaction Conditions Kalz, Kai F.; Kraehnert, Ralph; Dvoyashkin, Muslim ChemCatChem, Vol. 9, Issue 1 https://doi.org/10.1002/cctc.201600996	journal	November 2016
Machine Learning for Computational Heterogeneous Catalysis Schlexer Lamoureux, Philomena; Winther, Kirsten T.; Garrido Torres, Jose Antonio ChemCatChem, Vol. 11, Issue 16 https://doi.org/10.1002/cctc.201900595	journal	June 2019
Statistical Analysis and Discovery of Heterogeneous Catalysts Based on Machine Learning from Diverse Published Data Suzuki, Keisuke; Toyao, Takashi; Maeno, Zen ChemCatChem, Vol. 11, Issue 18 https://doi.org/10.1002/cctc.201900971	journal	August 2019
Fast Correction of Errors in the DFT‐Calculated Energies of Gaseous Nitrogen‐Containing Species Urrego‐Ortiz, Ricardo; Builes, Santiago; Calle‐Vallejo, Federico ChemCatChem, Vol. 13, Issue 10 https://doi.org/10.1002/cctc.202100125	journal	March 2021
Microkinetic Modeling of the Transient CO ₂ Methanation with DFT‐Based Uncertainties in a Berty Reactor Kreitz, Bjarne; Wehinger, Gregor D.; Goldsmith, C. Franklin ChemCatChem, Vol. 14, Issue 18 https://doi.org/10.1002/cctc.202200570	journal	August 2022
Error Awareness in the Volcano Plots of Oxygen Electroreduction to Hydrogen Peroxide Urrego‐Ortiz, Ricardo; Almeida, Michell O.; Calle‐Vallejo, Federico ChemSusChem https://doi.org/10.1002/cssc.202400873	journal	July 2024
Identifying promising metal–organic frameworks for heterogeneous catalysis via high‐throughput periodic density functional theory Rosen, Andrew S.; Notestein, Justin M.; Snurr, Randall Q. Journal of Computational Chemistry, Vol. 40, Issue 12 https://doi.org/10.1002/jcc.25787	journal	February 2019
Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences Bochevarov, Art D.; Harder, Edward; Hughes, Thomas F. International Journal of Quantum Chemistry, Vol. 113, Issue 18 https://doi.org/10.1002/qua.24481	journal	July 2013
Rectangular reciprocal matrices, with special reference to geodetic calculations Bjerhammar, Arne Bulletin géodésique, Vol. 20, Issue 1 https://doi.org/10.1007/BF02526278	journal	June 1951
CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional Studt, Felix; Abild-Pedersen, Frank; Varley, Joel B. Catalysis Letters, Vol. 143, Issue 1 https://doi.org/10.1007/s10562-012-0947-5	journal	December 2012
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
Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis Reuter, Karsten Catalysis Letters, Vol. 146, Issue 3 https://doi.org/10.1007/s10562-015-1684-3	journal	January 2016
Understanding Trends in Catalytic Activity: The Effect of Adsorbate–Adsorbate Interactions for CO Oxidation Over Transition Metals Grabow, Lars C.; Hvolbæk, Britt; Nørskov, Jens K. Topics in Catalysis, Vol. 53, Issue 5-6 https://doi.org/10.1007/s11244-010-9455-2	journal	February 2010
Computational Investigation of the Thermochemistry and Kinetics of Steam Methane Reforming Over a Multi-Faceted Nickel Catalyst Blaylock, D. Wayne; Zhu, Yi-An; Green, William H. Topics in Catalysis, Vol. 54, Issue 13-15 https://doi.org/10.1007/s11244-011-9704-z	journal	August 2011
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
Catalysis at Metal/Oxide Interfaces: Density Functional Theory and Microkinetic Modeling of Water Gas Shift at Pt/MgO Boundaries Ghanekar, Pushkar; Kubal, Joseph; Cui, Yanran Topics in Catalysis, Vol. 63, Issue 7-8 https://doi.org/10.1007/s11244-020-01257-4	journal	April 2020
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) Saal, James E.; Kirklin, Scott; Aykol, Muratahan JOM, Vol. 65, Issue 11 https://doi.org/10.1007/s11837-013-0755-4	journal	September 2013
Catalytic oxidation of CO on Pt(111): The influence of surface defects and composition on the reaction dynamics Segner, J.; Campbell, C. T.; Doyen, G. Surface Science, Vol. 138, Issue 2-3 https://doi.org/10.1016/0039-6028(84)90262-0	journal	March 1984
π-bonded ethene on Pt(111) surface studied by IRAS Kubota, Jun; Ichihara, Shigeru; Kondo, Junko N. Surface Science, Vol. 357-358 https://doi.org/10.1016/0039-6028(96)00236-1	journal	June 1996
The effects of structured overlayers of sulfur on the kinetics and mechanism of simple reactions on Pt(111): I. Formaldehyde decomposition Abbas, Nureddin M.; Madix, Robert J. Applications of Surface Science, Vol. 7, Issue 3 https://doi.org/10.1016/0378-5963(81)90113-6	journal	March 1981
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Thermochemistry Ruscic, Branko; Bross, David H. Computer Aided Chemical Engineering https://doi.org/10.1016/B978-0-444-64087-1.00001-2	book	June 2019
First-principles based microkinetic modeling of transient kinetics of CO hydrogenation on cobalt catalysts Zijlstra, Bart; Broos, Robin J. P.; Chen, Wei Catalysis Today, Vol. 342 https://doi.org/10.1016/j.cattod.2019.03.002	journal	February 2020
Nature and identity of the active site via structure-dependent microkinetic modeling: An application to WGS and reverse WGS reactions on Rh Cheula, Raffaele; Maestri, Matteo Catalysis Today, Vol. 387 https://doi.org/10.1016/j.cattod.2021.05.016	journal	March 2022
Molecular-level descriptions of surface chemistry in kinetic models using density functional theory Gokhale, Amit A.; Kandoi, Shampa; Greeley, Jeffrey P. Chemical Engineering Science, Vol. 59, Issue 22-23 https://doi.org/10.1016/j.ces.2004.09.038	journal	November 2004
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
Quo vadis multiscale modeling in reaction engineering? – A perspective Wehinger, Gregor D.; Ambrosetti, Matteo; Cheula, Raffaele Chemical Engineering Research and Design, Vol. 184 https://doi.org/10.1016/j.cherd.2022.05.030	journal	August 2022
A systematic method to estimate and validate enthalpies of formation using error-cancelling balanced reactions Buerger, Philipp; Akroyd, Jethro; Mosbach, Sebastian Combustion and Flame, Vol. 187 https://doi.org/10.1016/j.combustflame.2017.08.013	journal	January 2018
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations Curtarolo, Stefano; Setyawan, Wahyu; Wang, Shidong Computational Materials Science, Vol. 58 https://doi.org/10.1016/j.commatsci.2012.02.002	journal	June 2012
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
On the shifting peak of volcano plots for oxygen reduction and evolution Sargeant, Elizabeth; Illas, Francesc; Rodríguez, Paramaconi Electrochimica Acta, Vol. 426 https://doi.org/10.1016/j.electacta.2022.140799	journal	September 2022
Elementary steps of syngas reactions on Mo2C(001): Adsorption thermochemistry and bond dissociation Medford, Andrew J.; Vojvodic, Aleksandra; Studt, Felix Journal of Catalysis, Vol. 290 https://doi.org/10.1016/j.jcat.2012.03.007	journal	June 2012
On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces Lausche, Adam C.; Medford, Andrew J.; Khan, Tuhin Suvra Journal of Catalysis, Vol. 307 https://doi.org/10.1016/j.jcat.2013.08.002	journal	November 2013
Theoretical and kinetic assessment of the mechanism of ethane hydrogenolysis on metal surfaces saturated with chemisorbed hydrogen Flaherty, David W.; Hibbitts, David D.; Gürbüz, Elif I. Journal of Catalysis, Vol. 311 https://doi.org/10.1016/j.jcat.2013.11.026	journal	March 2014
Degree of rate control approach to computational catalyst screening Wolcott, Christopher A.; Medford, Andrew J.; Studt, Felix Journal of Catalysis, Vol. 330 https://doi.org/10.1016/j.jcat.2015.07.015	journal	October 2015
Reforming and oxidative dehydrogenation of ethane with CO2 as a soft oxidant over bimetallic catalysts Myint, MyatNoeZin; Yan, Binhang; Wan, Jie Journal of Catalysis, Vol. 343 https://doi.org/10.1016/j.jcat.2016.02.004	journal	November 2016
First principles micro-kinetic model of catalytic non-oxidative dehydrogenation of ethane over close-packed metallic facets Hansen, Martin Hangaard; Nørskov, Jens K.; Bligaard, Thomas Journal of Catalysis, Vol. 374 https://doi.org/10.1016/j.jcat.2019.03.034	journal	June 2019
How to Measure the Reaction Performance of Heterogeneous Catalytic Reactions Reliably Zhang, Mengtao; Wang, Meng; Xu, Bingjun Joule, Vol. 3, Issue 12 https://doi.org/10.1016/j.joule.2019.11.005	journal	December 2019
SPARC: Simulation Package for Ab-initio Real-space Calculations Xu, Qimen; Sharma, Abhiraj; Comer, Benjamin SoftwareX, Vol. 15 https://doi.org/10.1016/j.softx.2021.100709	journal	July 2021
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
A generalized inverse for matrices Penrose, R. Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 51, Issue 3 https://doi.org/10.1017/S0305004100030401	journal	July 1955
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
Achieving Theory–Experiment Parity for Activity and Selectivity in Heterogeneous Catalysis Using Microkinetic Modeling Xie, Wenbo; Xu, Jiayan; Chen, Jianfu Accounts of Chemical Research, Vol. 55, Issue 9, p. 1237-1248 https://doi.org/10.1021/acs.accounts.2c00058	journal	April 2022
Energies of Adsorbed Catalytic Intermediates on Transition Metal Surfaces: Calorimetric Measurements and Benchmarks for Theory Campbell, Charles T. Accounts of Chemical Research, Vol. 52, Issue 4 https://doi.org/10.1021/acs.accounts.8b00579	journal	March 2019
Ab Initio Calculations for Molecule–Surface Interactions with Chemical Accuracy Sauer, Joachim Accounts of Chemical Research, Vol. 52, Issue 12 https://doi.org/10.1021/acs.accounts.9b00506	journal	November 2019
Enabling Catalyst Discovery through Machine Learning and High-Throughput Experimentation Williams, Travis; McCullough, Katherine; Lauterbach, Jochen A. Chemistry of Materials, Vol. 32, Issue 1 https://doi.org/10.1021/acs.chemmater.9b03043	journal	November 2019
Microkinetic Modeling: A Tool for Rational Catalyst Design Motagamwala, Ali Hussain; Dumesic, James A. Chemical Reviews, Vol. 121, Issue 2 https://doi.org/10.1021/acs.chemrev.0c00394	journal	November 2020
Computational Methods in Heterogeneous Catalysis Chen, Benjamin W. J.; Xu, Lang; Mavrikakis, Manos Chemical Reviews, Vol. 121, Issue 2 https://doi.org/10.1021/acs.chemrev.0c01060	journal	December 2020
Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface Sundararaman, Ravishankar; Vigil-Fowler, Derek; Schwarz, Kathleen Chemical Reviews, Vol. 122, Issue 12 https://doi.org/10.1021/acs.chemrev.1c00800	journal	May 2022
Emerging Atomistic Modeling Methods for Heterogeneous Electrocatalysis Levell, Zachary; Le, Jiabo; Yu, Saerom Chemical Reviews, Vol. 124, Issue 14 https://doi.org/10.1021/acs.chemrev.3c00735	journal	July 2024
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities Vogiatzis, Konstantinos D.; Polynski, Mikhail V.; Kirkland, Justin K. Chemical Reviews, Vol. 119, Issue 4 https://doi.org/10.1021/acs.chemrev.8b00361	journal	October 2018
Automated versus Chemically Intuitive Deconvolution of Density Functional Theory (DFT)-Based Gas-Phase Errors in Nitrogen Compounds Urrego-Ortiz, Ricardo; Builes, Santiago; Calle-Vallejo, Federico Industrial & Engineering Chemistry Research, Vol. 61, Issue 36 https://doi.org/10.1021/acs.iecr.2c02111	journal	September 2022
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
Thermochemical Data Fusion Using Graph Representation Learning Bhattacharjee, Himaghna; Vlachos, Dionisios G. Journal of Chemical Information and Modeling, Vol. 60, Issue 10 https://doi.org/10.1021/acs.jcim.0c00699	journal	September 2020
Revisiting Competing Paths in Electrochemical CO ₂ Reduction on Copper via Embedded Correlated Wavefunction Theory Zhao, Qing; Carter, Emily A. Journal of Chemical Theory and Computation, Vol. 16, Issue 10 https://doi.org/10.1021/acs.jctc.0c00583	journal	August 2020
Linking Experimental and Ab Initio Thermochemistry of Adsorbates with a Generalized Thermochemical Hierarchy Kreitz, Bjarne; Abeywardane, Kento; Goldsmith, C. Franklin Journal of Chemical Theory and Computation, Vol. 19, Issue 13 https://doi.org/10.1021/acs.jctc.3c00112	journal	June 2023
Modeling Surface Vibrations and Their Role in Molecular Adsorption: A Generalized Langevin Approach Farahvash, Ardavan; Agrawal, Mayank; Peterson, Andrew A. Journal of Chemical Theory and Computation, Vol. 19, Issue 18 https://doi.org/10.1021/acs.jctc.3c00473	journal	September 2023
Ab Initio-Based Modeling of Thermodynamic Cyclic Voltammograms: A Benchmark Study on Ag(100) in Bromide Solutions Bergmann, Nicolas; Hörmann, Nicolas G.; Reuter, Karsten Journal of Chemical Theory and Computation, Vol. 19, Issue 23 https://doi.org/10.1021/acs.jctc.3c00957	journal	December 2023
Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach Ramakrishnan, Raghunathan; Dral, Pavlo O.; Rupp, Matthias Journal of Chemical Theory and Computation, Vol. 11, Issue 5 https://doi.org/10.1021/acs.jctc.5b00099	journal	April 2015
Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods Gao, Xing; Bai, Shuming; Fazzi, Daniele Journal of Chemical Theory and Computation, Vol. 13, Issue 2 https://doi.org/10.1021/acs.jctc.6b00915	journal	January 2017
Finite-Size Error Cancellation in Diffusion Monte Carlo Calculations of Surface Chemistry Iyer, Gopal R.; Rubenstein, Brenda M. The Journal of Physical Chemistry A, Vol. 126, Issue 28 https://doi.org/10.1021/acs.jpca.2c01957	journal	July 2022
High-Accuracy Heats of Formation for Alkane Oxidation: From Small to Large via the Automated CBH-ANL Method Elliott, Sarah N.; Keçeli, Murat; Ghosh, Manik K. The Journal of Physical Chemistry A, Vol. 127, Issue 6 https://doi.org/10.1021/acs.jpca.2c07248	journal	January 2023
Toward Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions Wu, Haoyang; Payne, A. Mark; Pang, Hao-Wei The Journal of Physical Chemistry A, Vol. 128, Issue 21 https://doi.org/10.1021/acs.jpca.4c00949	journal	May 2024
Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry Ruscic, Branko The Journal of Physical Chemistry A, Vol. 119, Issue 28 https://doi.org/10.1021/acs.jpca.5b01346	journal	February 2015
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
Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach Grambow, Colin A.; Li, Yi-Pei; Green, William H. The Journal of Physical Chemistry A, Vol. 123, Issue 27 https://doi.org/10.1021/acs.jpca.9b04195	journal	June 2019
Partial Electrooxidation of Glycerol on Close-Packed Transition Metal Surfaces: Insights from First-Principles Calculations Valter, Mikael; dos Santos, Egon Campos; Pettersson, Lars G. M. The Journal of Physical Chemistry C, Vol. 124, Issue 33 https://doi.org/10.1021/acs.jpcc.0c04002	journal	July 2020
Quantum Monte Carlo Approach for Determining the Activation Barrier of Water Addition to Carbon Monoxide Adsorbed on Pt(111) within 1 kJ/mol Sharma, Rajesh O.; Rantala, Tapio T.; Hoggan, Philip E. The Journal of Physical Chemistry C, Vol. 124, Issue 48 https://doi.org/10.1021/acs.jpcc.0c07304	journal	November 2020
Microkinetic Modeling of the CO ₂ Desorption from Supported Multifaceted Ni Catalysts Kreitz, Bjarne; Wehinger, Gregor D.; Goldsmith, C. Franklin The Journal of Physical Chemistry C, Vol. 125, Issue 5 https://doi.org/10.1021/acs.jpcc.0c09985	journal	February 2021
Adsorbate Partition Functions via Phase Space Integration: Quantifying the Effect of Translational Anharmonicity on Thermodynamic Properties Blöndal, Katrín; Sargsyan, Khachik; Bross, David H. The Journal of Physical Chemistry C, Vol. 125, Issue 37 https://doi.org/10.1021/acs.jpcc.1c04009	journal	September 2021
Adsorbate Free Energies from DFT-Derived Translational Energy Landscapes Waitt, Craig; Miles, Audrey R.; Schneider, William F. The Journal of Physical Chemistry C, Vol. 125, Issue 37 https://doi.org/10.1021/acs.jpcc.1c05917	journal	September 2021
Group Additivity and Modified Linear Scaling Relations for Estimating Surface Thermochemistry on Transition Metal Surfaces: Application to Furanics Vorotnikov, Vassili; Vlachos, Dionisios G. The Journal of Physical Chemistry C, Vol. 119, Issue 19 https://doi.org/10.1021/acs.jpcc.5b01696	journal	April 2015
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
Energies of Formation Reactions Measured for Adsorbates on Late Transition Metal Surfaces Silbaugh, Trent L.; Campbell, Charles T. The Journal of Physical Chemistry C, Vol. 120, Issue 44 https://doi.org/10.1021/acs.jpcc.6b06154	journal	October 2016
Group Additivity for Thermochemical Property Estimation of Lignin Monomers on Pt(111) Gu, Geun Ho; Vlachos, Dionisios G. The Journal of Physical Chemistry C, Vol. 120, Issue 34 https://doi.org/10.1021/acs.jpcc.6b06430	journal	August 2016
Functional Independent Scaling Relation for ORR/OER Catalysts Christensen, Rune; Hansen, Heine A.; Dickens, Colin F. The Journal of Physical Chemistry C, Vol. 120, Issue 43 https://doi.org/10.1021/acs.jpcc.6b09141	journal	October 2016
Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111) Gu, Geun Ho; Schweitzer, Benjamin; Michel, Carine The Journal of Physical Chemistry C, Vol. 121, Issue 39 https://doi.org/10.1021/acs.jpcc.7b07340	journal	September 2017
Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory Schmidt, Per S.; Thygesen, Kristian S. The Journal of Physical Chemistry C, Vol. 122, Issue 8 https://doi.org/10.1021/acs.jpcc.7b12258	journal	February 2018
Regional Embedding Enables High-Level Quantum Chemistry for Surface Science Lau, Bryan T. G.; Knizia, Gerald; Berkelbach, Timothy C. The Journal of Physical Chemistry Letters, Vol. 12, Issue 3 https://doi.org/10.1021/acs.jpclett.0c03274	journal	January 2021
Benchmarking the Accuracy of Density Functional Theory against the Random Phase Approximation for the Ethane Dehydrogenation Network on Pt(111) Szaro, Nicholas A.; Bello, Mubarak; Fricke, Charles H. The Journal of Physical Chemistry Letters, Vol. 14, Issue 48 https://doi.org/10.1021/acs.jpclett.3c02723	journal	November 2023
Shape and Size of Cobalt Nanoislands Formed Spontaneously on Cobalt Terraces during Fischer–Tropsch Synthesis Banerjee, Arghya; Navarro, Violeta; Frenken, Joost W. M. The Journal of Physical Chemistry Letters, Vol. 7, Issue 11 https://doi.org/10.1021/acs.jpclett.6b00555	journal	May 2016
Machine Learning-Driven High-Throughput Screening of Alloy-Based Catalysts for Selective CO₂ Hydrogenation to Methanol Roy, Diptendu; Mandal, Shyama Charan; Pathak, Biswarup ACS Applied Materials & Interfaces, Vol. 13, Issue 47 https://doi.org/10.1021/acsami.1c16696	journal	November 2021
A Semiempirical Method to Detect and Correct DFT-Based Gas-Phase Errors and Its Application in Electrocatalysis Granda-Marulanda, Laura P.; Rendón-Calle, Alejandra; Builes, Santiago ACS Catalysis, Vol. 10, Issue 12 https://doi.org/10.1021/acscatal.0c01075	journal	May 2020
Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations Collinge, Greg; Yuk, Simuck F.; Nguyen, Manh-Thuong ACS Catalysis, Vol. 10, Issue 16 https://doi.org/10.1021/acscatal.0c01501	journal	July 2020
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
Impact of Intrinsic Density Functional Theory Errors on the Predictive Power of Nitrogen Cycle Electrocatalysis Models Urrego-Ortiz, Ricardo; Builes, Santiago; Calle-Vallejo, Federico ACS Catalysis, Vol. 12, Issue 8 https://doi.org/10.1021/acscatal.1c05333	journal	April 2022
Using pH Dependence to Understand Mechanisms in Electrochemical CO Reduction Kastlunger, Georg; Wang, Lei; Govindarajan, Nitish ACS Catalysis, Vol. 12, Issue 8 https://doi.org/10.1021/acscatal.1c05520	journal	March 2022
Ab Initio Thermodynamic Stability of Carbide Catalysts under Electrochemical Conditions Li, Haobo; Reuter, Karsten ACS Catalysis, Vol. 12, Issue 16 https://doi.org/10.1021/acscatal.2c01732	journal	August 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
Configuration Space Integration for Adsorbate Partition Functions: The Effect of Anharmonicity on the Thermophysical Properties of CO–Pt(111) and CH₃OH–Cu(111) Blöndal, Katrín; Sargsyan, Khachik; Bross, David H. ACS Catalysis, Vol. 13, Issue 1 https://doi.org/10.1021/acscatal.2c04246	journal	December 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
Revised Nitrogen Reduction Scaling Relations from Potential-Dependent Modeling of Chemical and Electrochemical Steps Tezak, Cooper R.; Singstock, Nicholas R.; Alherz, Abdulaziz W. ACS Catalysis, Vol. 13, Issue 19 https://doi.org/10.1021/acscatal.3c01978	journal	September 2023
Role of Site Stability in Methane Activation on Pd _x Ce _{1 –x} O _δ Surfaces Senftle, Thomas P.; van Duin, Adri C. T.; Janik, Michael J. ACS Catalysis, Vol. 5, Issue 10 https://doi.org/10.1021/acscatal.5b00741	journal	September 2015
Role of Branching on the Rate and Mechanism of C–C Cleavage in Alkanes on Metal Surfaces Hibbitts, David D.; Flaherty, David W.; Iglesia, Enrique ACS Catalysis, Vol. 6, Issue 1 https://doi.org/10.1021/acscatal.5b01950	journal	December 2015
Key Role of Surface Hydroxyl Groups in C–O Activation during Fischer–Tropsch Synthesis Gunasooriya, G. T. Kasun Kalhara; van Bavel, Alexander P.; Kuipers, Herman P. C. E. ACS Catalysis, Vol. 6, Issue 6 https://doi.org/10.1021/acscatal.6b00634	journal	May 2016
Performance of DFT+ U Approaches in the Study of Catalytic Materials Capdevila-Cortada, Marçal; Łodziana, Zbigniew; López, Núria ACS Catalysis, Vol. 6, Issue 12 https://doi.org/10.1021/acscatal.6b01907	journal	November 2016
Effects of Catalyst Model and High Adsorbate Coverages in ab Initio Studies of Alkane Hydrogenolysis Almithn, Abdulrahman; Hibbitts, David ACS Catalysis, Vol. 8, Issue 7 https://doi.org/10.1021/acscatal.8b01114	journal	May 2018
Extracting Knowledge from Data through Catalysis Informatics Medford, Andrew J.; Kunz, M. Ross; Ewing, Sarah M. ACS Catalysis, Vol. 8, Issue 8 https://doi.org/10.1021/acscatal.8b01708	journal	June 2018
Revealing the Synergy between Oxide and Alloy Phases on the Performance of Bimetallic In–Pd Catalysts for CO ₂ Hydrogenation to Methanol Snider, Jonathan L.; Streibel, Verena; Hubert, McKenzie A. ACS Catalysis, Vol. 9, Issue 4 https://doi.org/10.1021/acscatal.8b04848	journal	March 2019
Ab Initio Thermodynamics Insight into the Structural Evolution of Working IrO ₂ Catalysts in Proton-Exchange Membrane Electrolyzers Opalka, Daniel; Scheurer, Christoph; Reuter, Karsten ACS Catalysis, Vol. 9, Issue 6 https://doi.org/10.1021/acscatal.9b00796	journal	April 2019
Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis Gaggioli, Carlo Alberto; Stoneburner, Samuel J.; Cramer, Christopher J. ACS Catalysis, Vol. 9, Issue 9 https://doi.org/10.1021/acscatal.9b01775	journal	August 2019
Accurate Enthalpies of Formation for PFAS from First-Principles: Combining Different Levels of Theory in a Generalized Thermochemical Hierarchy Abeywardane, Kento; Goldsmith, C. Franklin ACS Physical Chemistry Au, Vol. 4, Issue 3 https://doi.org/10.1021/acsphyschemau.3c00056	journal	February 2024
Embedded Correlated Wavefunction Schemes: Theory and Applications Libisch, Florian; Huang, Chen; Carter, Emily A. Accounts of Chemical Research, Vol. 47, Issue 9 https://doi.org/10.1021/ar500086h	journal	May 2014
The Successful Merger of Theoretical Thermochemistry with Fragment-Based Methods in Quantum Chemistry Ramabhadran, Raghunath O.; Raghavachari, Krishnan Accounts of Chemical Research, Vol. 47, Issue 12 https://doi.org/10.1021/ar500294s	journal	October 2014
Challenges for Density Functional Theory Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200107z	journal	December 2011
Mechanism of Methanol Synthesis on Cu through CO ₂ and CO Hydrogenation Grabow, L. C.; Mavrikakis, M. ACS Catalysis, Vol. 1, Issue 4 https://doi.org/10.1021/cs200055d	journal	February 2011
Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental R _e Structures Jaeger, Heather M.; Schaefer, Henry F.; Demaison, Jean Journal of Chemical Theory and Computation, Vol. 6, Issue 10 https://doi.org/10.1021/ct1000236	journal	September 2010
Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy Ramabhadran, Raghunath O.; Raghavachari, Krishnan Journal of Chemical Theory and Computation, Vol. 7, Issue 7 https://doi.org/10.1021/ct200279q	journal	June 2011
Group Additivity for Estimating Thermochemical Properties of Furanic Compounds on Pd(111) Vorotnikov, Vassili; Wang, Shengguang; Vlachos, Dionisios G. Industrial & Engineering Chemistry Research, Vol. 53, Issue 30 https://doi.org/10.1021/ie502049a	journal	July 2014
Molecular orbital theory of the electronic structure of organic compounds. V. Molecular theory of bond separation Hehre, Warren J.; Ditchfield, R.; Radom, L. Journal of the American Chemical Society, Vol. 92, Issue 16 https://doi.org/10.1021/ja00719a006	journal	August 1970
Molecular orbital theory of the electronic structure of organic compounds. VII. Systematic study of energies, conformations, and bond interactions Pople, John A.; Radom, Leo; Hehre, Warren J. Journal of the American Chemical Society, Vol. 93, Issue 2 https://doi.org/10.1021/ja00731a001	journal	January 1971
Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study Hansen, Niels; Kerber, Torsten; Sauer, Joachim Journal of the American Chemical Society, Vol. 132, Issue 33 https://doi.org/10.1021/ja102261m	journal	August 2010
Energetics of Adsorbed Methanol and Methoxy on Pt(111) by Microcalorimetry Karp, Eric M.; Silbaugh, Trent L.; Crowe, Matthew C. Journal of the American Chemical Society, Vol. 134, Issue 50 https://doi.org/10.1021/ja307465u	journal	December 2012
The Entropies of Adsorbed Molecules Campbell, Charles T.; Sellers, Jason R. V. Journal of the American Chemical Society, Vol. 134, Issue 43 https://doi.org/10.1021/ja3080117	journal	October 2012
Energetics of Adsorbed CH ₃ on Pt(111) by Calorimetry Karp, Eric M.; Silbaugh, Trent L.; Campbell, Charles T. Journal of the American Chemical Society, Vol. 135, Issue 13 https://doi.org/10.1021/ja400899p	journal	March 2013
A Hierarchy of Homodesmotic Reactions for Thermochemistry Wheeler, Steven E.; Houk, Kendall N.; Schleyer, Paul v. R. Journal of the American Chemical Society, Vol. 131, Issue 7 https://doi.org/10.1021/ja805843n	journal	February 2009
Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers Svelle, Stian; Tuma, Christian; Rozanska, Xavier Journal of the American Chemical Society, Vol. 131, Issue 2 https://doi.org/10.1021/ja807695p	journal	January 2009
Computational and Experimental Characterization of the Ligand Environment of a Ni-Oxo Catalyst Supported in the Metal–Organic Framework NU-1000 Vicchio, Stephen P.; Chen, Zhihengyu; Chapman, Karena W. Journal of the American Chemical Society, Vol. 145, Issue 5 https://doi.org/10.1021/jacs.2c10554	journal	January 2023
Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments Shi, Benjamin X.; Zen, Andrea; Kapil, Venkat Journal of the American Chemical Society, Vol. 145, Issue 46 https://doi.org/10.1021/jacs.3c09616	journal	November 2023
Structure Sensitivity of the Oxygen Evolution Reaction Catalyzed by Cobalt(II,III) Oxide Plaisance, Craig P.; van Santen, Rutger A. Journal of the American Chemical Society, Vol. 137, Issue 46 https://doi.org/10.1021/jacs.5b07779	journal	November 2015
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
Quantitative and Atomic-Scale View of CO-Induced Pt Nanoparticle Surface Reconstruction at Saturation Coverage via DFT Calculations Coupled with in Situ TEM and IR Avanesian, Talin; Dai, Sheng; Kale, Matthew J. Journal of the American Chemical Society, Vol. 139, Issue 12 https://doi.org/10.1021/jacs.7b01081	journal	March 2017
Contrasting the Role of Ni/Al ₂ O ₃ Interfaces in Water–Gas Shift and Dry Reforming of Methane Foppa, Lucas; Margossian, Tigran; Kim, Sung Min Journal of the American Chemical Society, Vol. 139, Issue 47 https://doi.org/10.1021/jacs.7b08984	journal	November 2017
Identification of the Reaction Sequence of the MTO Initiation Mechanism Using Ab Initio-Based Kinetics Plessow, Philipp N.; Smith, Ashley; Tischer, Steffen Journal of the American Chemical Society, Vol. 141, Issue 14 https://doi.org/10.1021/jacs.9b00585	journal	March 2019
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
Thermodynamic Consistency in Microkinetic Development of Surface Reaction Mechanisms Mhadeshwar, A. B.; Wang, H.; Vlachos, D. G. The Journal of Physical Chemistry B, Vol. 107, Issue 46 https://doi.org/10.1021/jp034954y	journal	November 2003
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode Nørskov, J. K.; Rossmeisl, J.; Logadottir, A. The Journal of Physical Chemistry B, Vol. 108, Issue 46 https://doi.org/10.1021/jp047349j	journal	November 2004
Introduction to Active Thermochemical Tables: Several “Key” Enthalpies of Formation Revisited ^† Ruscic, Branko; Pinzon, Reinhardt E.; Morton, Melita L. The Journal of Physical Chemistry A, Vol. 108, Issue 45 https://doi.org/10.1021/jp047912y	journal	November 2004
General Performance of Density Functionals Sousa, Sérgio Filipe; Fernandes, Pedro Alexandrino; Ramos, Maria João The Journal of Physical Chemistry A, Vol. 111, Issue 42 https://doi.org/10.1021/jp0734474	journal	October 2007
Database of Small Molecule Thermochemistry for Combustion Goldsmith, C. Franklin; Magoon, Gregory R.; Green, William H. The Journal of Physical Chemistry A, Vol. 116, Issue 36 https://doi.org/10.1021/jp303819e	journal	August 2012
Energetics of Oxygen Adatoms, Hydroxyl Species and Water Dissociation on Pt(111) Karp, Eric M.; Campbell, Charles T.; Studt, Felix The Journal of Physical Chemistry C, Vol. 116, Issue 49 https://doi.org/10.1021/jp3066794	journal	November 2012
Energetics of Adsorbed CH ₃ and CH on Pt(111) by Calorimetry: Dissociative Adsorption of CH ₃ I Karp, Eric M.; Silbaugh, Trent L.; Campbell, Charles T. The Journal of Physical Chemistry C, Vol. 117, Issue 12 https://doi.org/10.1021/jp400902f	journal	March 2013
Energetics of Adsorbed CH₂ and CH on Pt(111) by Calorimetry: The Dissociative Adsorption of Diiodomethane Wolcott, Christopher A.; Green, Isabel X.; Silbaugh, Trent L. The Journal of Physical Chemistry C, Vol. 118, Issue 50 https://doi.org/10.1021/jp505494a	journal	August 2014
Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions Blaylock, D. Wayne; Ogura, Teppei; Green, William H. The Journal of Physical Chemistry C, Vol. 113, Issue 12 https://doi.org/10.1021/jp806527q	journal	February 2009
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
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
Accurate surface and adsorption energies from many-body perturbation theory Schimka, L.; Harl, J.; Stroppa, A. Nature Materials, Vol. 9, Issue 9 https://doi.org/10.1038/nmat2806	journal	July 2010
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
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies Kirklin, Scott; Saal, James E.; Meredig, Bryce npj Computational Materials, Vol. 1, Issue 1 https://doi.org/10.1038/npjcompumats.2015.10	journal	December 2015
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
Adsorption energies on transition metal surfaces: towards an accurate and balanced description Araujo, Rafael B.; Rodrigues, Gabriel L. S.; dos Santos, Egon Campos Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-34507-y	journal	November 2022
Benchmarking graph neural networks for materials chemistry Fung, Victor; Zhang, Jiaxin; Juarez, Eric npj Computational Materials, Vol. 7, Issue 1 https://doi.org/10.1038/s41524-021-00554-0	journal	June 2021
Numerical quality control for DFT-based materials databases Carbogno, Christian; Thygesen, Kristian Sommer; Bieniek, Björn npj Computational Materials, Vol. 8, Issue 1 https://doi.org/10.1038/s41524-022-00744-4	journal	April 2022
A flexible and scalable scheme for mixing computed formation energies from different levels of theory Kingsbury, Ryan S.; Rosen, Andrew S.; Gupta, Ayush S. npj Computational Materials, Vol. 8, Issue 1 https://doi.org/10.1038/s41524-022-00881-w	journal	September 2022
Accelerated discovery of CO2 electrocatalysts using active machine learning Zhong, Miao; Tran, Kevin; Min, Yimeng Nature, Vol. 581, Issue 7807 https://doi.org/10.1038/s41586-020-2242-8	journal	May 2020
FAIR data enabling new horizons for materials research Scheffler, Matthias; Aeschlimann, Martin; Albrecht, Martin Nature, Vol. 604, Issue 7907 https://doi.org/10.1038/s41586-022-04501-x	journal	April 2022
Catalysis-Hub.org, an open electronic structure database for surface reactions Winther, Kirsten T.; Hoffmann, Max J.; Boes, Jacob R. Scientific Data, Vol. 6, Issue 1 https://doi.org/10.1038/s41597-019-0081-y	journal	May 2019
Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies Bhattacharjee, Himaghna; Anesiadis, Nikolaos; Vlachos, Dionisios G. Scientific Reports, Vol. 11, Issue 1 https://doi.org/10.1038/s41598-021-93854-w	journal	July 2021
Heterogeneous catalyst design by generative adversarial network and first-principles based microkinetics Ishikawa, Atsushi Scientific Reports, Vol. 12, Issue 1 https://doi.org/10.1038/s41598-022-15586-9	journal	July 2022
First-principles-based multiscale modelling of heterogeneous catalysis Bruix, Albert; Margraf, Johannes T.; Andersen, Mie Nature Catalysis, Vol. 2, Issue 8 https://doi.org/10.1038/s41929-019-0298-3	journal	June 2019
Enhancing the connection between computation and experiments in electrocatalysis Resasco, Joaquin; Abild-Pedersen, Frank; Hahn, Christopher Nature Catalysis, Vol. 5, Issue 5 https://doi.org/10.1038/s41929-022-00789-0	journal	May 2022
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
Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks Pablo-García, Sergio; Morandi, Santiago; Vargas-Hernández, Rodrigo A. Nature Computational Science, Vol. 3, Issue 5 https://doi.org/10.1038/s43588-023-00437-y	journal	May 2023
Density functional theory simulations of complex catalytic materials in reactive environments: beyond the ideal surface at low coverage Chizallet, Céline; Raybaud, Pascal Catal. Sci. Technol., Vol. 4, Issue 9 https://doi.org/10.1039/C3CY00965C	journal	January 2014
Computational electrochemistry: prediction of liquid-phase reduction potentials Marenich, Aleksandr V.; Ho, Junming; Coote, Michelle L. Phys. Chem. Chem. Phys., Vol. 16, Issue 29 https://doi.org/10.1039/C4CP01572J	journal	January 2014
Identifying systematic DFT errors in catalytic reactions Christensen, Rune; Hansen, Heine A.; Vegge, Tejs Catalysis Science & Technology, Vol. 5, Issue 11 https://doi.org/10.1039/C5CY01332A	journal	January 2015
Thermochemistry of gas-phase and surface species via LASSO-assisted subgraph selection Gu, Geun Ho; Plechac, Petr; Vlachos, Dionisios G. Reaction Chemistry & Engineering, Vol. 3, Issue 4 https://doi.org/10.1039/C7RE00210F	journal	January 2018
Prediction of morphological changes of catalyst materials under reaction conditions by combined ab initio thermodynamics and microkinetic modelling Cheula, Raffaele; Soon, Aloysius; Maestri, Matteo Catalysis Science & Technology, Vol. 8, Issue 14 https://doi.org/10.1039/C8CY00583D	journal	January 2018
CO ₂ reduction and ethane dehydrogenation on transition metal catalysts: mechanistic insights, reactivity trends and rational design of bimetallic alloys Jalid, Fatima; Khan, Tuhin Suvra; Haider, M. Ali Catalysis Science & Technology, Vol. 11, Issue 1 https://doi.org/10.1039/D0CY01290D	journal	January 2021
A new mechanistic proposal for the aromatic cycle of the MTO process based on a computational investigation for H-SSZ-13 Plessow, Philipp N.; Enss, Annika E.; Huber, Philipp Catalysis Science & Technology, Vol. 12, Issue 11 https://doi.org/10.1039/D2CY00021K	journal	January 2022
Automatic mechanism generation involving kinetics of surface reactions with bidentate adsorbates Kreitz, Bjarne; Blöndal, Katrín; Badger, Kirk Digital Discovery, Vol. 3, Issue 1 https://doi.org/10.1039/D3DD00184A	journal	January 2024
Gas-phase errors in computational electrocatalysis: a review Urrego-Ortiz, Ricardo; Builes, Santiago; Illas, Francesc EES Catalysis, Vol. 2, Issue 1, p. 157-179 https://doi.org/10.1039/D3EY00126A	journal	September 2024
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels Peterson, Andrew A.; Abild-Pedersen, Frank; Studt, Felix Energy & Environmental Science, Vol. 3, Issue 9 https://doi.org/10.1039/c0ee00071j	journal	January 2010
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
Chemisorption of Hydrogen on the (111) Plane of Nickel Lapujoulade, J.; Neil, K. S. The Journal of Chemical Physics, Vol. 57, Issue 8 https://doi.org/10.1063/1.1678790	journal	October 1972
HEAT: High accuracy extrapolated ab initio thermochemistry Tajti, Attila; Szalay, Péter G.; Császár, Attila G. The Journal of Chemical Physics, Vol. 121, Issue 23 https://doi.org/10.1063/1.1811608	journal	December 2004
W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions Karton, Amir; Rabinovich, Elena; Martin, Jan M. L. The Journal of Chemical Physics, Vol. 125, Issue 14 https://doi.org/10.1063/1.2348881	journal	October 2006
n-alkanes on Pt(111) and on C(0001)∕Pt(111): Chain length dependence of kinetic desorption parameters Tait, Steven L.; Dohnálek, Zdenek; Campbell, Charles T. The Journal of Chemical Physics, Vol. 125, Issue 23 https://doi.org/10.1063/1.2400235	journal	December 2006
Calorimetric heats of adsorption for CO on nickel single crystal surfaces Stuckless, J. T.; Al‐Sarraf, N.; Wartnaby, C. The Journal of Chemical Physics, Vol. 99, Issue 3 https://doi.org/10.1063/1.465282	journal	August 1993
Oxygen chemisorption and oxide film growth on Ni{100}, {110}, and {111}: Sticking probabilities and microcalorimetric adsorption heats Stuckless, J. T.; Wartnaby, C. E.; Al-Sarraf, N. The Journal of Chemical Physics, Vol. 106, Issue 5 https://doi.org/10.1063/1.473308	journal	February 1997
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry Sundararaman, Ravishankar; Goddard, William A.; Arias, Tomas A. The Journal of Chemical Physics, Vol. 146, Issue 11 https://doi.org/10.1063/1.4978411	journal	March 2017
Assessment of mean-field microkinetic models for CO methanation on stepped metal surfaces using accelerated kinetic Monte Carlo Andersen, Mie; Plaisance, Craig P.; Reuter, Karsten The Journal of Chemical Physics, Vol. 147, Issue 15 https://doi.org/10.1063/1.4989511	journal	October 2017
NWChem: Past, present, and future Aprà, E.; Bylaska, E. J.; de Jong, W. A. The Journal of Chemical Physics, Vol. 152, Issue 18 https://doi.org/10.1063/5.0004997	journal	May 2020
Adsorption of CH4 on the Pt(111) surface: Random phase approximation compared to density functional theory Sheldon, Christopher; Paier, Joachim; Sauer, Joachim The Journal of Chemical Physics, Vol. 155, Issue 17 https://doi.org/10.1063/5.0071995	journal	November 2021
Electrochemistry from the atomic scale, in the electronically grand-canonical ensemble Lindgren, Per; Kastlunger, Georg; Peterson, Andrew A. The Journal of Chemical Physics, Vol. 157, Issue 18 https://doi.org/10.1063/5.0123656	journal	November 2022
An implicit electrolyte model for plane wave density functional theory exhibiting nonlinear response and a nonlocal cavity definition Islam, S. M. Rezwanul; Khezeli, Foroogh; Ringe, Stefan The Journal of Chemical Physics, Vol. 159, Issue 23 https://doi.org/10.1063/5.0176308	journal	December 2023
GPAW: An open Python package for electronic structure calculations Mortensen, Jens Jørgen; Larsen, Ask Hjorth; Kuisma, Mikael The Journal of Chemical Physics, Vol. 160, Issue 9 https://doi.org/10.1063/5.0182685	journal	March 2024
Density functional theory in surface chemistry and catalysis Norskov, J. K.; Abild-Pedersen, F.; Studt, F. Proceedings of the National Academy of Sciences, Vol. 108, Issue 3 https://doi.org/10.1073/pnas.1006652108	journal	January 2011
The NOMAD laboratory: from data sharing to artificial intelligence Draxl, Claudia; Scheffler, Matthias Journal of Physics: Materials, Vol. 2, Issue 3 https://doi.org/10.1088/2515-7639/ab13bb	journal	May 2019
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Hammer, B.; Hansen, L. B.; Nørskov, J. K. Physical Review B, Vol. 59, Issue 11 https://doi.org/10.1103/PhysRevB.59.7413	journal	March 1999
Composition, structure, and stability of RuO 2 ( 110 ) as a function of oxygen pressure Reuter, Karsten; Scheffler, Matthias Physical Review B, Vol. 65, Issue 3 https://doi.org/10.1103/PhysRevB.65.035406	journal	December 2001
Exploring the random phase approximation: Application to CO adsorbed on Cu(111) Ren, Xinguo; Rinke, Patrick; Scheffler, Matthias Physical Review B, Vol. 80, Issue 4 https://doi.org/10.1103/PhysRevB.80.045402	journal	July 2009
Method for locating low-energy solutions within DFT + U Meredig, B.; Thompson, A.; Hansen, H. A. Physical Review B, Vol. 82, Issue 19 https://doi.org/10.1103/PhysRevB.82.195128	journal	November 2010
Formation enthalpies by mixing GGA and GGA + U calculations Jain, Anubhav; Hautier, Geoffroy; Ong, Shyue Ping Physical Review B, Vol. 84, Issue 4 https://doi.org/10.1103/PhysRevB.84.045115	journal	July 2011
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
Adsorption energies of benzene on close packed transition metal surfaces using the random phase approximation Garrido Torres, José A.; Ramberger, Benjamin; Früchtl, Herbert A. Physical Review Materials, Vol. 1, Issue 6 https://doi.org/10.1103/PhysRevMaterials.1.060803	journal	November 2017
Quantifying uncertainty in high-throughput density functional theory: A comparison of AFLOW, Materials Project, and OQMD Hegde, Vinay I.; Borg, Christopher K. H.; del Rosario, Zachary Physical Review Materials, Vol. 7, Issue 5 https://doi.org/10.1103/PhysRevMaterials.7.053805	journal	May 2023
Assessing the reliability of calculated catalytic ammonia synthesis rates Medford, A. J.; Wellendorff, J.; Vojvodic, A. Science, Vol. 345, Issue 6193 https://doi.org/10.1126/science.1253486	journal	July 2014
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
Notation for states and processes, significance of the word standard in chemical thermodynamics, and remarks on commonly tabulated forms of thermodynamic functions Cox, J. D. Pure and Applied Chemistry, Vol. 54, Issue 6 https://doi.org/10.1351/pac198254061239	journal	January 1982
NOMAD: The FAIR concept for big data-driven materials science Draxl, Claudia; Scheffler, Matthias MRS Bulletin, Vol. 43, Issue 9 https://doi.org/10.1557/mrs.2018.208	journal	September 2018
An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage Zitnick, C. Lawrence; Chanussot, Lowik; Das, Abhishek arXiv https://doi.org/10.48550/arXiv.2010.09435	preprint	January 2020
Data for Unifying thermochemistry concepts in computational heterogeneous catalysis Kreitz, Bjarne; Gusmão, Gabriel S.; Nai, Dingqi Zenodo https://doi.org/10.5281/zenodo.13143954	dataset	January 2024

Similar Records

ECUT Energy Conversion and Utilization Technologies Program. Heterogeneous catalysis modeling program concept

Technical Report · 1983 · OSTI ID:5438779

Voecks, G E

Modern concepts in surface science and heterogeneous catalysis

Journal Article · 1990 · Journal of Physical Chemistry; (USA) · OSTI ID:7108294

Somorjai, G A

Computational Methods in Heterogeneous Catalysis

Journal Article · 2020 · Chemical Reviews · OSTI ID:1764615

Chen, Benjamin W. J.; Xu, Lang; Mavrikakis, Manos

Title: Unifying thermochemistry concepts in computational heterogeneous catalysis

Citation Formats

References (207)

Similar Records

Related Subjects