First-principles investigation of the dissociation and coupling of methane on small copper clusters: Interplay of collision dynamics and geometric and electronic effects

Journal of Chemical Physics

Volumn 142, Issue 18, 2015, Pages

  Varghese, Jithin J ^a   Mushrif, Samir H ^a  

^a Nanyang Technological University   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; CATALYST ACTIVITY; CHEMICAL ACTIVATION; COPPER; DISSOCIATION; ELECTRON DENSITY MEASUREMENT; ELECTRONS; ENERGY BARRIERS; FREE ENERGY; MOLECULAR DYNAMICS; REACTION KINETICS; STRETCHING;

AB INITIO MOLECULAR DYNAMICS; CARBON NANO-MATERIALS; COLLISION INDUCED DISSOCIATION; ELECTRON LOCALISATION FUNCTIONS; FIRST-PRINCIPLES INVESTIGATIONS; METADYNAMICS SIMULATIONS; MINIMUM ENERGY PATHWAYS; STRETCHING VIBRATIONS;

METHANE;

EID: 84929577155     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4919948     Document Type: Article

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