[Published online Journal of Computer Chemistry, Japan Vol.17, 215-216, by J-STAGE]
<Title:> 分子軌道法を用いた多層グラフェン間への水素吸蔵特性の研究
<Author(s):> 菅谷 大智, 斎藤 秀俊, 内田 希
<Corresponding author E-Mill:> sugaya(at)stn.nagaokaut.ac.jp
<Abstract:> The activated carbon synthesized from rice husks has high hydrogen storage on 77K. It is inferred that activated carbon has a lot of defect on the surface compared with graphene. However, the actual structure and hydrogen storage mechanism have unknown by experiments. The purpose of this study is to clarify the hydrogen storage mechanism for multilayered graphene. The sp2 hybrid system carbon structure that introduced a defect was prepared and set a hydrogen molecule between the layers. MOPAC PM7 involving the dispersion term for semiempirical MO was used for calculating heat of formation. From the potential curve between graphene layer where hydrogen was inserted, it is suggested that when a defect made on the edge, the structure becomes more stable.
<Keywords:> graphene layer, Carbon defect, Hydrogen storage, Semiempirical MO, Dispersion force
<URL:> https://www.jstage.jst.go.jp/article/jccj/17/5/17_2018-0047/_article/-char/ja/
