Methane dehydrogenation on Rh@Cu(111): A first-principles study of a model catalyst

Journal of the American Chemical Society

Volumn 128, Issue 38, 2006, Pages 12448-12454

  Kokalj, Anton ^a,b   Bonini, Nicola ^a   De Gironcoli, Stefano ^a   Sbraccia, Carlo ^a   Fratesi, Guido ^a   Baroni, Stefano ^a  

^a DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^b JO EF STEFAN INSTITUTE   (Slovenia)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYST ACTIVITY; DEHYDROGENATION; PROBABILITY DENSITY FUNCTION; RHODIUM; SUBSTRATES;

DENSITY FUNCTIONAL THEORY; INERT SUBSTRATES; MODEL CATALYST;

METHANE;

METHANE; RHODIUM;

ADSORPTION; ARTICLE; CATALYST; CHEMICAL BINDING; DEHYDROGENATION; DENSITY FUNCTIONAL THEORY; ENERGY TRANSFER; QUALITATIVE ANALYSIS; REACTION ANALYSIS;

EID: 33749178735     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja060114w     Document Type: Article

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