First-principles calculations of CH4 dissociation on Ni(1 0 0) surface along different reaction pathways

Journal of Molecular Catalysis A: Chemical

Volumn 264, Issue 1-2, 2007, Pages 299-308

  Zhu, Yi An ^a   Dai, Ying Chun ^a   Chen, De ^b   Yuan, Wei Kang ^a  

^a EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

Author keywords

Chemisorption; Density functional theory; Methane; Nickel

Indexed keywords

ACTIVATION ENERGY; ADSORPTION; CHEMISORPTION; DISSOCIATION; NICKEL; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

C-H BONDS; ENERGY BARRIERS; REACTION PATHWAYS; ZERO-POINT ENERGY;

METHANE;

EID: 33847211454     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2006.09.043     Document Type: Article

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