TY - EJOU AU - Doi, Kentaro AU - Onishi, Ikumi AU - Kawano, Satoyuki TI - Ab initio Molecular Dynamics of H2 Dissociative Adsorption on Graphene Surfaces T2 - Computer Modeling in Engineering \& Sciences PY - 2011 VL - 77 IS - 2 SN - 1526-1506 AB - 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 energy required for the reaction H2→2H above the steric sites is expected to be reduced to 56.2 % of that in vacuum without graphene. Thus, distorted graphenes are an effective hydrogen-storage material, which functions as a catalytic agent. KW - Ab initio MD KW - Grapehene KW - Hydrogene storage KW - Dissociative adsorption DO - 10.3970/cmes.2011.077.113