Ab initio molecular dynamics simulation of the dissociation of ethanol on a nickel cluster: Understanding the initial stage of metal-catalyzed growth of carbon nanotubes

Journal of Physical Chemistry C

Volumn 117, Issue 19, 2013, Pages 9983-9990

  Oguri, Tomoya ^a   Shimamura, Kohei ^b   Shibuta, Yasushi ^a   Shimojo, Fuyuki ^b   Yamaguchi, Shu ^a  

^a UNIVERSITY OF TOKYO   (Japan)

^b KUMAMOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; AB INITIO MOLECULAR DYNAMICS SIMULATION; ALCOHOL CATALYTIC CHEMICAL VAPOR DEPOSITION; C-H BOND DISSOCIATION; DISSOCIATION PROCESS; FRAGMENT MOLECULES; METAL-CATALYZED; NICKEL CLUSTERS;

ACTIVATION ENERGY; ATOMS; BOND STRENGTH (CHEMICAL); CARBON MONOXIDE; CARBON NANOTUBES; CATALYSIS; CHEMICAL VAPOR DEPOSITION; DISSOCIATION; ETHANOL; ETHYLENE; METHANE; MOLECULAR DYNAMICS; MOLECULES;

NICKEL;

EID: 84878024537     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp403006m     Document Type: Article

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