Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals

ACS Catalysis

Volumn 5, Issue 4, 2015, Pages 2070-2080

  Bao, Junwei Lucas ^a   Yu, Haoyu S ^a   Duanmu, Kaining ^a   Makeev, Maxim A ^a   Xu, Xuefei ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

catalysis; density functional theory; electron correlation; exchange correlation functionals; random phase approximation; transition metal; water splitting

Indexed keywords

ALGORITHMS; APPROXIMATION ALGORITHMS; CATALYSIS; CATALYST SELECTIVITY; ELECTRON CORRELATIONS; METALS; QUANTUM CHEMISTRY; RELIABILITY THEORY; TRANSITION METALS;

EXCHANGE-CORRELATION FUNCTIONALS; KOHN-SHAM DENSITY-FUNCTIONAL THEORY; RANDOM PHASE APPROXIMATIONS; THEORETICAL INVESTIGATIONS; TRANSITION METAL CATALYSIS; TRANSITION METAL CATALYZED REACTION; WATER SPLITTING; WATER SPLITTING REACTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 84926466543     PISSN: 21555435     EISSN: None     Source Type: Journal    
DOI: 10.1021/cs501675t     Document Type: Article

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