Ab initio Molecular Dynamics of H-2 Dissociative Adsorption on Graphene Surfaces

作者：Doi Kentaro^*; Onishi Ikumi; Kawano Satoyuki

来源：Computer Modeling in Engineering & Sciences, 2011, 77(2): 113-136.

• Ab initio MD
• Grapehene
• Hydrogene storage
• Dissociative adsorption

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.

• 出版日期2011-7