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

Karsten Reuter

doi:10.1002/chin.201236261

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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First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation atRuO2(110)

Physical Review B ◽

10.1103/physrevb.73.045433 ◽

2006 ◽

Vol 73 (4) ◽

Cited By ~ 237

Author(s):

Karsten Reuter ◽

Matthias Scheffler

Keyword(s):

Monte Carlo ◽

Heterogeneous Catalysis ◽

Monte Carlo Simulations ◽

Co Oxidation ◽

First Principles ◽

Kinetic Monte Carlo ◽

Kinetic Monte Carlo Simulations

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

Modeling and Simulation of Heterogeneous Catalytic Reactions ◽

10.1002/9783527639878.ch3 ◽

2011 ◽

pp. 71-111 ◽

Cited By ~ 21

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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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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“First-Principles” kinetic monte carlo simulations revisited: CO oxidation over RuO2(110)

Journal of Computational Chemistry ◽

10.1002/jcc.22902 ◽

2012 ◽

Vol 33 (7) ◽

pp. 757-766 ◽

Cited By ~ 38

Author(s):

Franziska Hess ◽

Attila Farkas ◽

Ari P. Seitsonen ◽

Herbert Over

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Co Oxidation ◽

First Principles ◽

Kinetic Monte Carlo ◽

Kinetic Monte Carlo Simulations

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Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations

Surface Science ◽

10.1016/j.susc.2008.08.036 ◽

2009 ◽

Vol 603 (10-12) ◽

pp. 1724-1730 ◽

Cited By ~ 79

Author(s):

Hakim Meskine ◽

Sebastian Matera ◽

Matthias Scheffler ◽

Karsten Reuter ◽

Horia Metiu

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Rate Control ◽

First Principles ◽

Kinetic Monte Carlo ◽

Kinetic Monte Carlo Simulations

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Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO

ACS Catalysis ◽

10.1021/cs501352t ◽

2015 ◽

Vol 5 (2) ◽

pp. 1199-1209 ◽

Cited By ~ 20

Author(s):

Max J. Hoffmann ◽

Matthias Scheffler ◽

Karsten Reuter

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

First Principles ◽

Kinetic Monte Carlo ◽

Surface Oxide ◽

Kinetic Monte Carlo Simulations

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Scaling Relations and Kinetic Monte Carlo Simulations To Bridge the Materials Gap in Heterogeneous Catalysis

ACS Catalysis ◽

10.1021/acscatal.7b01194 ◽

2017 ◽

Vol 7 (8) ◽

pp. 5054-5061 ◽

Cited By ~ 37

Author(s):

Mikkel Jørgensen ◽

Henrik Grönbeck

Keyword(s):

Monte Carlo ◽

Heterogeneous Catalysis ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Scaling Relations ◽

Kinetic Monte Carlo Simulations

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Interstitial diffusion of O, N, and C inα-Ti from first-principles: Analytical model and kinetic Monte Carlo simulations

The Journal of Chemical Physics ◽

10.1063/1.4942030 ◽

2016 ◽

Vol 144 (8) ◽

pp. 084701 ◽

Cited By ~ 15

Author(s):

Lucia Scotti ◽

Alessandro Mottura

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Analytical Model ◽

First Principles ◽

Kinetic Monte Carlo ◽

Interstitial Diffusion ◽

Kinetic Monte Carlo Simulations

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Steady-State CO Oxidation on Pd(111): First-Principles Kinetic Monte Carlo Simulations and Microkinetic Analysis

Topics in Catalysis ◽

10.1007/s11244-016-0725-5 ◽

2016 ◽

Vol 60 (1-2) ◽

pp. 141-151 ◽

Cited By ~ 15

Author(s):

Simone Piccinin ◽

Michail Stamatakis

Keyword(s):

Monte Carlo ◽

Steady State ◽

Monte Carlo Simulations ◽

Co Oxidation ◽

First Principles ◽

Kinetic Monte Carlo ◽

Kinetic Monte Carlo Simulations

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Temperature-programmed reduction of unpromoted MoS2-based hydrodesulfurization catalysts: First-principles kinetic Monte Carlo simulations and comparison with experiments

Journal of Catalysis ◽

10.1016/j.jcat.2010.07.020 ◽

2010 ◽

Vol 275 (1) ◽

pp. 117-128 ◽

Cited By ~ 15

Author(s):

Nicolas Dinter ◽

Marko Rusanen ◽

Pascal Raybaud ◽

Slavik Kasztelan ◽

Pedro da Silva ◽

...

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

First Principles ◽

Kinetic Monte Carlo ◽

Temperature Programmed Reduction ◽

Hydrodesulfurization Catalysts ◽

Kinetic Monte Carlo Simulations ◽

Temperature Programmed ◽

Comparison With Experiments

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