Mechanistic study of site blocking catalytic deactivation through accelerated kinetic Monte Carlo-Reference-Cited by-同舟云学术

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Mechanistic study of site blocking catalytic deactivation through accelerated kinetic Monte Carlo

Published:2019-10 Issue: Volume:378 Page:176-183
ISSN:0021-9517
Container-title:Journal of Catalysis
language:en
Short-container-title:Journal of Catalysis

Author:

Li Jingde^ORCID,Liu Guihua,Ren Bohua,Croiset Eric,Zhang Yongguang,Ricardez-Sandoval Luis

Funder

Natural Science Foundation of Hebei Province

Outstanding Young Talents Project of Hebei High Education Institutions

National Natural Science Foundation of China

Outstanding Young Talents Program of Hebei Province

Shared Hierarchical Academic Research Computing Network and Compute/Calcul Canada

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,Catalysis

Reference48 articles.

1. Catalytic oxidation of ethyl acetate over Ru–Cu bimetallic catalysts: Further insights into reaction mechanism via in situ FTIR and DFT studies

2. Ethylene versus ethane: A DFT-based selectivity descriptor for efficient catalyst screening

3. Semiempirical Rate Constants for Complex Chemical Kinetics: First-Principles Assessment and Rational Refinement

4. Ethylene conversion to ethylidyne on Pd(111) and Pt(111): A first-principles-based kinetic Monte Carlo study

5. Revealing the Janus Character of the Coke Precursor in the Propane Direct Dehydrogenation on Pt Catalysts from a kMC Simulation

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1. First-Principles-Based Kinetic Monte Carlo Model of Hydrogen Evolution Reaction under Realistic Conditions: Solvent, Hydrogen Coverage and Electric Field Effects;ACS Catalysis;2024-02-07

2. Cu‐In Dual Sites with Sulfur Defects Toward Superior Ethanol Electrosynthesis from CO₂ Electrolysis;Advanced Materials;2023-12-04

3. Concepts Relevant for the Kinetic Analysis of Reversible Reaction Systems;Chemical Reviews;2023-02-21

4. Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges;The Journal of Chemical Physics;2022-03-28

5. Engineering Electrochemical Surface for Efficient Carbon Dioxide Upgrade;Advanced Energy Materials;2021-12-10

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