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Ab initio Molecular Dynamics of H2 Dissociative Adsorption on Graphene Surfaces

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

Department of Mechanical Science and Bioengineering, Graduate School of Engineering Science, Osaka University, Osaka 560-8531, Japan

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


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.


Cite This Article

Doi, K., Onishi, I., Kawano, S. (2011). Ab initio Molecular Dynamics of H2 Dissociative Adsorption on Graphene Surfaces. CMES-Computer Modeling in Engineering & Sciences, 77(2), 113–136.

cc This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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