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    Ab initio Molecular Dynamics of H2 Dissociative Adsorption on Graphene Surfaces

    Kentaro Doi1,2, Ikumi Onishi1, Satoyuki Kawano1,3

    CMES-Computer Modeling in Engineering & Sciences, Vol.77, No.2, pp. 113-136, 2011, DOI:10.3970/cmes.2011.077.113

    Abstract Hydrogen technologies are currently one of the most actively researched topics. A lot of researches have tied to enhance their energy conversion efficiencies. In the present study, numerical analyses have been carried out focusing on hydrogen-storage carbon materials which are expected to realize high gravimetric and volumetric capacities. In particular, dissociative adsorption processes of H2 molecules above graphene surfaces have been investigated by ab initio molecular dynamics. The present results indicate that a steric graphene surface plays an important role in enhancing the charge transfer which induces dissociation of H2 and adsorption of H atoms on the surface. The dissociation… More >

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