Combining Landau–Zener theory and kinetic Monte Carlo sampling for small polaron mobility of doped BiVO4 from first-principles

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

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CO2 fixation into methanol at Cu/ZrO2 interface from first principles kinetic Monte Carlo

Journal of Catalysis ◽

10.1016/j.jcat.2009.01.017 ◽

2009 ◽

Vol 263 (1) ◽

pp. 114-122 ◽

Cited By ~ 139

Author(s):

Qian-Lin Tang ◽

Qi-Jun Hong ◽

Zhi-Pan Liu

Keyword(s):

Monte Carlo ◽

First Principles ◽

Co2 Fixation ◽

Kinetic Monte Carlo

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Multi sites vs single site for catalytic combustion of methane over Co3O4(110): A first-principles kinetic Monte Carlo study

Chinese Journal of Catalysis ◽

10.1016/s1872-2067(20)63563-x ◽

2020 ◽

Vol 41 (9) ◽

pp. 1369-1377

Author(s):

Wende Hu ◽

Zheng-Jiang Shao ◽

Xiao-Ming Cao ◽

P. Hu

Keyword(s):

Monte Carlo ◽

First Principles ◽

Catalytic Combustion ◽

Kinetic Monte Carlo ◽

Monte Carlo Study ◽

Single Site ◽

Catalytic Combustion Of Methane

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Direct coupling of first-principles calculations with replica exchange Monte Carlo sampling of ion disorder in solids

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/aaf75c ◽

2019 ◽

Vol 31 (8) ◽

pp. 085901 ◽

Cited By ~ 2

Author(s):

Shusuke Kasamatsu ◽

Osamu Sugino

Keyword(s):

Monte Carlo ◽

First Principles ◽

Monte Carlo Sampling ◽

Direct Coupling ◽

Replica Exchange ◽

First Principles Calculations ◽

Replica Exchange Monte Carlo

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Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO2(111)

The Journal of Chemical Physics ◽

10.1063/1.4936354 ◽

2015 ◽

Vol 143 (20) ◽

pp. 204702 ◽

Cited By ~ 7

Author(s):

Tongyu Wang ◽

Karsten Reuter

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Co Oxidation ◽

First Principles ◽

Kinetic Monte Carlo ◽

Structure Sensitivity ◽

Kinetic Monte Carlo Simulations ◽

Oxide Catalysis

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ChemInform Abstract: First-Principles Kinetic Monte Carlo Simulations for Heterogeneous Catalysis: Concepts, Status, and Frontiers

ChemInform ◽

10.1002/chin.201236261 ◽

2012 ◽

Vol 43 (36) ◽

pp. no-no ◽

Cited By ~ 1

Author(s):

Karsten Reuter

Keyword(s):

Monte Carlo ◽

Heterogeneous Catalysis ◽

Monte Carlo Simulations ◽

First Principles ◽

Kinetic Monte Carlo ◽

Kinetic Monte Carlo Simulations

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Mechanism of Trichloroethene Hydrodehalogenation: A First-Principles Kinetic Monte Carlo Study

The Journal of Physical Chemistry C ◽

10.1021/jp503494g ◽

2014 ◽

Vol 118 (34) ◽

pp. 19759-19767 ◽

Cited By ~ 3

Author(s):

A. Kausamo ◽

J. Andersin ◽

K. Honkala

Keyword(s):

Monte Carlo ◽

First Principles ◽

Kinetic Monte Carlo ◽

Monte Carlo Study

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Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics

ACS Catalysis ◽

10.1021/cs501154e ◽

2014 ◽

Vol 4 (11) ◽

pp. 4081-4092 ◽

Cited By ~ 53

Author(s):

Sebastian Matera ◽

Matteo Maestri ◽

Alberto Cuoci ◽

Karsten Reuter

Keyword(s):

Fluid Dynamics ◽

Computational Fluid Dynamics ◽

Monte Carlo ◽

First Principles ◽

Surface Reaction ◽

Kinetic Monte Carlo ◽

Predictive Quality ◽

Kinetic Monte Carlo Simulations ◽

Reactor Models ◽

Quality Surface

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Modeling of Phosphorus Transport by Interstitial Dumbbell in α−Iron Using First-Principles-Based Kinetic Monte Carlo

MATERIALS TRANSACTIONS ◽

10.2320/matertrans.ml201602 ◽

2017 ◽

Vol 58 (1) ◽

pp. 26-32 ◽

Cited By ~ 4

Author(s):

Ken-ichi Ebihara ◽

Tomoaki Suzudo ◽

Masatake Yamaguchi

Keyword(s):

Monte Carlo ◽

First Principles ◽

Kinetic Monte Carlo ◽

Phosphorus Transport

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Surface carbon species formation from ethylene decomposition on Pd(100): a first-principles-based kinetic Monte Carlo study

RSC Advances ◽

10.1039/c6ra13977a ◽

2016 ◽

Vol 6 (70) ◽

pp. 65349-65354 ◽

Cited By ~ 2

Author(s):

Yanping Huang ◽

Xiuqin Dong ◽

Yingzhe Yu

Keyword(s):

Monte Carlo ◽

First Principles ◽

Density Functional ◽

Kinetic Monte Carlo ◽

Monte Carlo Study ◽

Activation Barriers ◽

Surface Carbon ◽

Ethylene Decomposition ◽

Carbon Species ◽

Species Formation

Based on the activation barriers and reaction energies from periodic density functional calculations, we conducted kinetic Monte Carlo (kMC) simulations of surface carbon species formation from ethylene decomposition on a Pd(100) surface.

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