Ab initio Molecular Dynamics of H 2 Dissociative Adsorption on Graphene Surfaces
Ab initio Molecular Dynamics of H 2 Dissociative Adsorption on Graphene Surfaces
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DOI：
10.3970/cmes.2011.077.113
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发表时间：
2011-07
影响因子：
2.4
通讯作者：
K. Doi;Ikumi Onishi;S. Kawano
中科院分区：
文献类型：
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作者：
K. Doi;Ikumi Onishi;S. Kawano
氢能技术是目前最活跃的研究课题之一。为了提高其能量转换效率，人们进行了大量的研究.在本研究中，已经进行了数值分析，重点是储氢碳材料，有望实现高的重量和体积容量。特别是，氢分子在石墨烯表面上的解离吸附过程已被从头算分子动力学研究。目前的研究结果表明，空间位阻石墨烯表面起着重要的作用，在增强电荷转移，诱导解离的H2和吸附的H原子的表面上。在空间位上的反应H2 → 2H所需的解离能预计将降低到没有石墨烯的真空中的解离能的56.2%。因此，畸变石墨烯是一种有效的储氢材料，其起到催化剂的作用。
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.