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

Max J. Hoffmann; Matthias Scheffler; Karsten Reuter

doi:10.1021/cs501352t

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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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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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 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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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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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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First-Principles-Based Kinetic Monte Carlo Simulations of CO oxidation on catalytic Au(110) and Ag(110) surfaces

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00729g ◽

2021 ◽

Author(s):

José Luis Cagide Fajín ◽

Ana S. Moura ◽

Maria Natália Dias Soeiro Cordeiro

Keyword(s):

Carbon Monoxide ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Co Oxidation ◽

Chemical Reactions ◽

First Principles ◽

Kinetic Monte Carlo ◽

The Core ◽

Kinetic Monte Carlo Simulations ◽

Essential Chemical

At the core of the development of more efficient and reliable Fuel Cells (FC) there are several essential chemical reactions, namely the carbon monoxide (CO) oxidation. This reaction is a...

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