@Article{cmes.2011.077.113,
AUTHOR = {Kentaro  Doi, Ikumi  Onishi, Satoyuki  Kawano},
TITLE = {<i>Ab initio</i> Molecular Dynamics of H<sub>2</sub> Dissociative Adsorption on Graphene Surfaces},
JOURNAL = {Computer Modeling in Engineering \& Sciences},
VOLUME = {77},
YEAR = {2011},
NUMBER = {2},
PAGES = {113--136},
URL = {http://www.techscience.com/CMES/v77n2/26825},
ISSN = {1526-1506},
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 H<sub>2</sub> molecules above graphene surfaces have been investigated by <i>ab initio</i> 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<sub>2</sub> and adsorption of H atoms on the surface. The dissociation energy required for the reaction H<sub>2</sub>→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.},
DOI = {10.3970/cmes.2011.077.113}
}