Density functional kinetic monte carlo simulation of water-gas shift reaction on Cu/ZnO

Journal of Physical Chemistry C

Volumn 117, Issue 7, 2013, Pages 3414-3425

  Yang, Liu ^a   Karim, Altaf ^a   Muckerman, James T ^a  

^a BROOKHAVEN NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

A-ZNO; ATOMISTIC PROCESS; CHEMICAL SPECIES; CU NANO-PARTICLES; DENSITY FUNCTIONALS; DFT CALCULATION; EDGE SITES; ELEMENTARY PROCESS; KINETIC MONTE CARLO; KINETIC MONTE CARLO SIMULATION; NANO-ISLANDS; PRODUCTION RATES; REDOX MECHANISM; SINGLE LAYER; STEADY-STATE CONDITION; TERRACE SITES; WATER-GAS SHIFT REACTION (WGS); WATER-GAS-SHIFT REACTIONS;

CARBON DIOXIDE; DENSITY FUNCTIONAL THEORY; KINETICS; NANOPARTICLES; WATER GAS SHIFT; ZINC OXIDE;

MONTE CARLO METHODS;

EID: 84874131460     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp3114286     Document Type: Article

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