Enhanced thermal decomposition of nitromethane on functionalized graphene sheets: Ab initio molecular dynamics simulations

Journal of the American Chemical Society

Volumn 134, Issue 46, 2012, Pages 19011-19016

  Liu, Li Min ^a,b   Car, Roberto ^a   Selloni, Annabella ^a   Dabbs, Daniel M ^c   Aksay, Ilhan A ^c   Yetter, Richard A ^d  

^a PRINCETON UNIVERSITY   (United States)

^b Beijing Computational Science Research Centre   (China)

^c Princeton University   (United States)

^d The Pennsylvania State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; BURNING RATE; CARBON VACANCY; COMBUSTION CATALYST; FUNCTIONALIZED; GRAPHENE SHEETS; NITROMETHANE; OXYGEN CONTAINING GROUPS; PLAUSIBLE MECHANISMS; REACTION PATHWAYS;

CARBON DIOXIDE; DECOMPOSITION; FUNCTIONAL GROUPS; GRAPHENE; MOLECULAR DYNAMICS; MONOPROPELLANTS;

OXYGEN;

CARBON; CARBON DIOXIDE; FUNCTIONAL GROUP; GRAPHENE; HYDROGEN PEROXIDE; NITROGEN; NITROMETHANE; OXYGEN; PROTON;

AB INITIO CALCULATION; ARTICLE; CHEMICAL REACTION KINETICS; COMBUSTION; DECOMPOSITION; MOLECULAR DYNAMICS; SIMULATION; THERMAL REACTION; THERMAL STIMULATION;

EID: 84869483092     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja3058277     Document Type: Article

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