Ethanol synthesis from syngas on transition metal-doped Rh(111) surfaces: A density functional kinetic Monte Carlo study

Topics in Catalysis

Volumn 57, Issue 1-4, 2014, Pages 125-134

  Yang, Liu ^a   Liu, Ping ^a  

^a BROOKHAVEN NATIONAL LABORATORY   (United States)

Author keywords

DFT; Doping; Ethanol synthesis; KMC; Rhodium; Syngas

Indexed keywords

CATALYTIC PERFORMANCE; COMPUTATIONAL APPROACH; DFT; KINETIC MONTE CARLO METHODS; KMC; MULTI-SCALE MODELING; REACTION CONDITIONS; SYN-GAS;

DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; DOPING (ADDITIVES); ETHANOL; IRON ALLOYS; MANGANESE; SUPERCOMPUTERS; SYNTHESIS (CHEMICAL); SYNTHESIS GAS;

RHODIUM;

EID: 84896569700     PISSN: 10225528     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11244-013-0168-1     Document Type: Article

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