"First-Principles" kinetic monte carlo simulations revisited: CO oxidation over RuO 2(110)

Journal of Computational Chemistry

Volumn 33, Issue 7, 2012, Pages 757-766

  Hess, Franziska ^a   Farkas, Attila ^a   Seitsonen, Ari P ^b   Over, Herbert ^a  

^a JUSTUS LIEBIG UNIVERSITY   (Germany)

^b UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

chemical kinetics; CO oxidation; heterogeneous catalysis; kinetic Monte Carlo simulations; oxidation catalysis; surface chemistry

Indexed keywords

AB INITIO; CO OXIDATION; CRITICAL ASSESSMENT; ELEMENTARY REACTION; ENERGY PARAMETERS; FEED RATIOS; FIRST-PRINCIPLES; IN-SITU; IN-SITU SCANNING TUNNELING MICROSCOPIES; KINETIC MONTE CARLO SIMULATION; KINETIC MONTE CARLO SIMULATIONS; OXIDATION CATALYSIS; SMALL VARIATIONS; STEADY STATE REACTIONS; TEMPERATURE DEPENDENCE; TURNOVER FREQUENCY;

ACTIVATION ENERGY; ARRHENIUS PLOTS; CATALYSIS; INFRARED SPECTROSCOPY; KINETICS; OXIDATION; REACTION KINETICS; RUTHENIUM ALLOYS; RUTHENIUM COMPOUNDS; SCANNING TUNNELING MICROSCOPY; SURFACE CHEMISTRY; SURFACE RECONSTRUCTION;

SURFACE REACTIONS;

EID: 84857110581     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.22902     Document Type: Article

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