A First-Principles Microkinetics for Homogeneous–Heterogeneous Reactions: Application to Oxidative Coupling of Methane Catalyzed by Magnesium Oxide

What Is the Active Site for the Oxidative Coupling of Methane Catalyzed by MgO? A Metadynamics-Biased Ab Initio Molecular Dynamics Study

(2020) Atsushi Ishikawa et al.   Journal of Physical Chemistry C

Hybrid Functional Study of H-Abstraction from Methane by Li-Doped, Pristine and Stepped MgO(100) and MgO(110) Surfaces

(2020) Atsushi Ishikawa et al.   CATALYSIS LETTERS

Reaction Energy Benchmarks of Hydrocarbon Combustion by Gaussian Basis and Plane Wave Basis Approaches

(2019) Atsushi Ishikawa et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

First-Principles Microkinetic Analysis of NO + CO Reactions on Rh(111) Surface toward Understanding NOx Reduction Pathways

(2018) Atsushi Ishikawa et al.   Journal of Physical Chemistry C

Theoretical Insights into Methane C–H Bond Activation on Alkaline Metal Oxides

(2017) Hassan Aljama et al.   Journal of Physical Chemistry C

Mechanistic insights into heterogeneous methane activation

(2017) Allegra A. Latimer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis

(2016) Karsten Reuter   CATALYSIS LETTERS

Oxidative coupling of methane: Mechanism and kinetics

(2016) V. I. Lomonosov et al.   KINETICS AND CATALYSIS

Understanding trends in C–H bond activation in heterogeneous catalysis

(2016) Allegra A. Latimer et al.   NATURE MATERIALS

Mechanism of Dehydration of Phenols on Noble Metals via First-Principles Microkinetic Modeling

(2016) Geun Ho Gu et al.   ACS Catalysis

First-Principles Microkinetic Modeling of Methane Oxidation over Pd(100) and Pd(111)

(2016) Mikkel Jørgensen et al.   ACS Catalysis

Heterogeneous Catalysis

(2015) Robert Schlögl   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Density Functional Theory-Assisted Microkinetic Analysis of Methane Dry Reforming on Ni Catalyst

(2015) Chen Fan et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Structure sensitivity of the oxidative activation of methane over MgO model catalysts: I. Kinetic study

(2015) Pierre Schwach et al.   JOURNAL OF CATALYSIS

Structure sensitivity of the oxidative activation of methane over MgO model catalysts: II. Nature of active sites and reaction mechanism

(2015) Pierre Schwach et al.   JOURNAL OF CATALYSIS

First-Principles-Based Microkinetics Simulations of Synthesis Gas Conversion on a Stepped Rhodium Surface

(2015) Ivo A. W. Filot et al.   ACS Catalysis

Sites for Methane Activation on Lithium-Doped Magnesium Oxide Surfaces

(2014) Karolina Kwapien et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Oxidative coupling of methane: catalytic behaviour assessment via comprehensive microkinetic modelling

(2014) V.I. Alexiadis et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Oxidative Coupling of Methane: A Microkinetic Model Accounting for Intraparticle Surface-Intermediates Concentration Profiles

(2013) Panagiotis N. Kechagiopoulos et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

A Critical Assessment of Li/MgO-Based Catalysts for the Oxidative Coupling of Methane

(2011) Sebastian Arndt et al.   CATALYSIS REVIEWS-SCIENCE AND ENGINEERING

Statistical Analysis of Past Catalytic Data on Oxidative Methane Coupling for New Insights into the Composition of High-Performance Catalysts

(2011) Ulyana Zavyalova et al.   ChemCatChem

Computational Investigation of the Thermochemistry and Kinetics of Steam Methane Reforming Over a Multi-Faceted Nickel Catalyst

(2011) D. Wayne Blaylock et al.   TOPICS IN CATALYSIS

Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions

(2010) Shengguang Wang et al.   CATALYSIS LETTERS

Catalyst design based on microkinetic models: Oxidative coupling of methane

(2010) Joris W. Thybaut et al.   CATALYSIS TODAY

Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates

(2009) Carsten Stegelmann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Microkinetics of methane oxidative coupling

(2008) J SUN et al.   CATALYSIS TODAY

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS