▎ 摘　　要

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 H-2 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 H-2 and adsorption of H atoms on the surface. The dissociation energy required for the reaction H-2 -> 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.