Dissociative adsorption of H 2 molecules on steric graphene surface: Ab initio MD study based on DFT

Computational and Theoretical Chemistry

Volumn 994, Issue , 2012, Pages 54-64

  Doi, Kentaro ^a   Onishi, Ikumi ^a   Kawano, Satoyuki ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

Ab initio molecular dynamics; DFT; Dissociative adsorption of H 2; Graphene

Indexed keywords

EID: 84864319298     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.06.013     Document Type: Article

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