Density functional theory study of the partial oxidation of methanol on copper surfaces

Journal of Catalysis

Volumn 231, Issue 2, 2005, Pages 420-429

  Sakong, Sung ^a   Groß, Axel ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

Copper; Density functional calculations; Methanol oxidation; Nudged elastic band method

Indexed keywords

BINDING ENERGY; CHEMISORPTION; COPPER; DEHYDROGENATION; DESORPTION; ELECTRONIC STRUCTURE; FORMALDEHYDE; HYDROGEN; METHANOL; OXYGEN; PROBABILITY DENSITY FUNCTION; SURFACES;

DENSITY FUNCTIONAL CALCULATIONS; METHANOL OXIDATION; NUDGED ELASTIC BAND METHODS; PARTIAL OXIDATION;

OXIDATION;

EID: 16244399207     PISSN: 00219517     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jcat.2005.02.009     Document Type: Article

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