• 文献标题:   Hydrogen Adsorption on Ca-decorated Epoxy-coating Graphene
  • 文献类型:   Article
  • 作  者:   LIU WB, LIU Y, HAO LF, XU ZH, YANG F, ZHU ZQ, WANG RG
  • 作者关键词:   graphene, ca, epoxy, hydrogen storage
  • 出版物名称:   POLYMERS POLYMER COMPOSITES
  • ISSN:   0967-3911 EI 1478-2391
  • 通讯作者地址:   Harbin Inst Technol
  • 被引频次:   0
  • DOI:   10.1177/096739111402200209
  • 出版年:   2014

▎ 摘  要

The hydrogen adsorption of calcium-decorated epoxy-doped graphene has been studied by density functional theory calculations. Several models are set up and the optimized geometries are obtained. The interaction among epoxy functional groups, graphene and metal atoms is studied by analyzing the electronic and band structures of the relaxed models. Mulliken population and the partial density of states are calculated to probe the nature of hydrogen molecules adsorption on this system. Our results demonstrate that this kind of stable material can be used as a promising hydrogen storage material.