相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Hybrid Functional Study of H-Abstraction from Methane by Li-Doped, Pristine and Stepped MgO(100) and MgO(110) Surfaces
Atsushi Ishikawa et al.
CATALYSIS LETTERS (2021)
What Is the Active Site for the Oxidative Coupling of Methane Catalyzed by MgO? A Metadynamics-Biased Ab Initio Molecular Dynamics Study
Atsushi Ishikawa et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2020)
Reaction energy benchmarks of hydrocarbon combustion by Gaussian basis and plane wave basis approaches
Atsushi Ishikawa et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2019)
First-Principles Microkinetic Analysis of NO plus CO Reactions on Rh(111) Surface toward Understanding NOx Reduction Pathways
Atsushi Ishikawa et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Understanding trends in C-H bond activation in heterogeneous catalysis
Allegra A. Latimer et al.
NATURE MATERIALS (2017)
Theoretical Insights into Methane C-H Bond Activation on Alkaline Metal Oxides
Hassan Aljama et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Mechanistic insights into heterogeneous methane activation
Allegra A. Latimer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Direct Conversion of Methane to Value-Added Chemicals over Heterogeneous Catalysts: Challenges and Prospects
Pierre Schwach et al.
CHEMICAL REVIEWS (2017)
Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis
Karsten Reuter
CATALYSIS LETTERS (2016)
Oxidative coupling of methane: Mechanism and kinetics
V. I. Lomonosov et al.
KINETICS AND CATALYSIS (2016)
Mechanism of Dehydration of Phenols on Noble Metals via First-Principles Microkinetic Modeling
Geun Ho Gu et al.
ACS CATALYSIS (2016)
First-Principles Microkinetic Modeling of Methane Oxidation over Pd(100) and Pd(111)
Mikkel Jorgensen et al.
ACS CATALYSIS (2016)
Heterogeneous Catalysis
Robert Schloegl
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)
Density Functional Theory-Assisted Microkinetic Analysis of Methane Dry Reforming on Ni Catalyst
Chen Fan et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2015)
Structure sensitivity of the oxidative activation of methane over MgO model catalysts: I. Kinetic study
Pierre Schwach et al.
JOURNAL OF CATALYSIS (2015)
Structure sensitivity of the oxidative activation of methane over MgO model catalysts: II. Nature of active sites and reaction mechanism
Pierre Schwach et al.
JOURNAL OF CATALYSIS (2015)
First-Principles-Based Microkinetics Simulations of Synthesis Gas Conversion on a Stepped Rhodium Surface
Ivo A. W. Filot et al.
ACS CATALYSIS (2015)
Sites for Methane Activation on Lithium-Doped Magnesium Oxide Surfaces
Karolina Kwapien et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)
Oxidative coupling of methane: catalytic behaviour assessment via comprehensive microkinetic modelling
V. I. Alexiadis et al.
APPLIED CATALYSIS B-ENVIRONMENTAL (2014)
Oxidative Coupling of Methane: A Microkinetic Model Accounting for Intraparticle Surface-Intermediates Concentration Profiles
Panagiotis N. Kechagiopoulos et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2014)
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
Jess Wellendorff et al.
PHYSICAL REVIEW B (2012)
Universal Bronsted-Evans-Polanyi Relations for C-C, C-O, C-N, N-O, N-N, and O-O Dissociation Reactions
Shengguang Wang et al.
CATALYSIS LETTERS (2011)
A Critical Assessment of Li/MgO-Based Catalysts for the Oxidative Coupling of Methane
Sebastian Arndt et al.
CATALYSIS REVIEWS-SCIENCE AND ENGINEERING (2011)
Catalyst design based on microkinetic models: Oxidative coupling of methane
Joris W. Thybaut et al.
CATALYSIS TODAY (2011)
Statistical Analysis of Past Catalytic Data on Oxidative Methane Coupling for New Insights into the Composition of High-Performance Catalysts
Ulyana Zavyalova et al.
CHEMCATCHEM (2011)
Computational Investigation of the Thermochemistry and Kinetics of Steam Methane Reforming Over a Multi-Faceted Nickel Catalyst
D. Wayne Blaylock et al.
TOPICS IN CATALYSIS (2011)
Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates
Carsten Stegelmann et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Microkinetics of methane oxidative coupling
Jianjun Sun et al.
CATALYSIS TODAY (2008)
Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2008)
Modeling of oxidative transformations of light alkanes over heterogeneous catalysts
M. Yu. Sinev
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Molecular-level descriptions of surface chemistry in kinetic models using density functional theory
AA Gokhale et al.
CHEMICAL ENGINEERING SCIENCE (2004)
New efficient catalysts for the oxidative coupling of methane
A Palermo et al.
CATALYSIS LETTERS (2000)