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Catalysis

Working Paper

Understanding Catalytic Activity Trends of Electrochemical Ammonia Oxidation Reaction using Density Functional Theory Calculations and Microkinetic Modeling

Ho Yeon Jang, Seoin Back

Version 1 posted 23 December 2021

643

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Catalysis

Working Paper

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

Christopher Blais, Chao Xu, Richard West

Version 3 posted 03 October 2024

348

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Catalysis

Working Paper

Implementing the Blowers-Masel Approximation to Scale Activation Energy Based on Reaction Enthalpy in Mean-field Micro-kinetic Modeling for Catalytic Methane Partial Oxidation

Chao Xu, Emily Mazeau, Richard West

Version 2 posted 03 April 2024

336

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Catalysis

Working Paper

Evaluating the Benefits of Kinetic Monte Carlo and Microkinetic Modeling for Catalyst Design Studies in the Presence of Lateral Interactions

Xiao Li, Lars Grabow

Version 3 posted 04 January 2021

1,000

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Physical Chemistry

Working Paper

Unraveling the Activity of Iron Carbide Clusters Embedded in Silica for Thermocatalytic Conversion of Methane

Gopal K. Dixit, Manish Kumar, Ankita Katiyar, Antonius P. J. Jansen, Alexander van Bavel, Ravi Agrawal, Prathamesh M. Shenai, Varadharajan Srinivasan

Version 1 posted 09 December 2020

396

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Catalysis

Working Paper

A Foundational Model for Reaction Networks on Metal Surfaces

Santiago Morandi, Oliver Loveday, Tim Renningholtz, Sergio Pablo-García, Rodrigo A. Vargas-Hernández, Ranga Rohit Seemakurthi, Pol Sanz Berman, Rodrigo García-Muelas, Alán Aspuru-Guzik, Núria López

Version 1 posted 01 July 2024

1,390

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Theoretical and Computational Chemistry

Working Paper

Plasma radicals as kinetics-controlling species during plasma-assisted catalytic NH3 formation: support from microkinetic modeling

Tsung-Wei Liu, Fnu Gorky, Maria Carreon, Diego Gomez-Gualdron

Version 1 posted 21 June 2023

343

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Catalysis

Working Paper

Deposited PtGe clusters as active and durable catalysts for CO oxidation

Andoni Ugartemendia Biurrun, Jose M. Mercero, Abel de Cózar, Marko M. Melander, Jaakko Akola, Elisa Jimenez-Izal

Version 1 posted 12 September 2023

205

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Catalysis

Working Paper

Automatic Mechanism Generation Involving Kinetics of Surface Reactions with Bidentate Adsorbates

Bjarne Kreitz, Katrin Blöndal, Kirk Badger, Richard H. West, C. Franklin Goldsmith

Version 1 posted 14 September 2023

154

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Catalysis

Working Paper

Understanding activity trends in furfural hydrogenation on transition metal surfaces

Sihang Liu, Nitish Govindarajan, Karen Chan

Version 1 posted 02 August 2022

471

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19 results in Microkinetic modeling in Keywords: Microkinetic modeling

Understanding Catalytic Activity Trends of Electrochemical Ammonia Oxidation Reaction using Density Functional Theory Calculations and Microkinetic Modeling

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

Implementing the Blowers-Masel Approximation to Scale Activation Energy Based on Reaction Enthalpy in Mean-field Micro-kinetic Modeling for Catalytic Methane Partial Oxidation

Evaluating the Benefits of Kinetic Monte Carlo and Microkinetic Modeling for Catalyst Design Studies in the Presence of Lateral Interactions

Unraveling the Activity of Iron Carbide Clusters Embedded in Silica for Thermocatalytic Conversion of Methane

A Foundational Model for Reaction Networks on Metal Surfaces

Plasma radicals as kinetics-controlling species during plasma-assisted catalytic NH3 formation: support from microkinetic modeling

Deposited PtGe clusters as active and durable catalysts for CO oxidation

Automatic Mechanism Generation Involving Kinetics of Surface Reactions with Bidentate Adsorbates

Understanding activity trends in furfural hydrogenation on transition metal surfaces

19 results in Keywords: Microkinetic modeling