Successful a priori modeling of CO adsorption on Pt(111) using periodic hybrid density functional theory

Journal of the American Chemical Society

Volumn 129, Issue 34, 2007, Pages 10402-10407

  Wang, Yun ^a   De Gironcoli, Stefano ^b   Hush, Noel S ^c   Reimers, Jeffrey R ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^c UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; COMPUTATIONAL METHODS; COVALENT BONDS; DENSITY FUNCTIONAL THEORY; FERMI LEVEL; IMPURITIES; PLATINUM;

GENERALIZED-GRADIENT-APPROXIMATION; HARTREE-FOCK EXCHANGE; REALISTIC ALIGNMENT;

CARBON MONOXIDE;

COBALT;

ADSORPTION; ARTICLE; CATALYSIS; COVALENT BOND; IMAGING; MATHEMATICAL COMPUTING; OXIDATION;

ADSORPTION; CARBON; CARBON MONOXIDE; MODELS, CHEMICAL; OXYGEN; PLATINUM; SURFACE PROPERTIES;

EID: 34548331700     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0712367     Document Type: Article

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