First-principles-based kinetic Monte Carlo simulation of the selective hydrogenation of acetylene over Pd(111)

Journal of Catalysis

Volumn 242, Issue 1, 2006, Pages 1-15

  Mei, Donghai ^a   Sheth, Priyam A ^a   Neurock, Matthew ^a,b   Smith, C Michael ^c  

^a University of Virginia   (United States)

^b UNIVERSITY OF VIRGINIA   (United States)

^c DOW CHEMICAL COMPANY   (United States)

Author keywords

Ab initio quantum chemical; Acetylene hydrogenation; DFT; Ethylene hydrogenation; Kinetic Monte Carlo simulation; Lateral interactions; Palladium; Pd(111)

Indexed keywords

ACETYLENE; ADSORPTION; HYDROGENATION; MONTE CARLO METHODS; PALLADIUM; PROBABILITY DENSITY FUNCTION;

AB INITIO QUANTUM CHEMICAL; ACETYLENE HYDROGENATION; ETHYLENE HYDROGENATION; LATERAL INTERACTIONS; PD(111);

REACTION KINETICS;

EID: 33746312601     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2006.05.009     Document Type: Article

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