Open Access

ARTICLE

Ab initio Molecular Dynamics of H₂ Dissociative Adsorption on Graphene Surfaces

Kentaro Doi^1,2, Ikumi Onishi¹, Satoyuki Kawano^1,3

1 Department of Mechanical Science and Bioengineering, Graduate School of Engineering Science, Osaka University, Osaka 560-8531, Japan
2 doi@me.es.osaka-u.ac.jp
3 kawano@me.es.osaka-u.ac.jp

Computer Modeling in Engineering & Sciences 2011, 77(2), 113-136. https://doi.org/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 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.

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Keywords

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