• 文献标题:   Electric field modulated dispersion and aggregation of Ti atoms on graphene for hydrogen storage
  • 文献类型:   Article
  • 作  者:   GUO YH, CAO JX, XU B, XIA YD, YIN J, LIU ZG
  • 作者关键词:   hydrogen storage, adsorption energy, graphene, electric field
  • 出版物名称:   COMPUTATIONAL MATERIALS SCIENCE
  • ISSN:   0927-0256
  • 通讯作者地址:   Nanjing Univ
  • 被引频次:   8
  • DOI:   10.1016/j.commatsci.2012.10.020
  • 出版年:   2013

▎ 摘  要

The hydrogen adsorption on Ti-coated graphene under an external electric field was investigated through the first-principle calculations. Strikingly, the external electric field not only stabilizes the dispersion of Ti atoms on graphene against aggregating, but also enhances the hydrogen storage capacity. Furthermore, our calculations revealed that the external electric field can effectively tune the hydrogen adsorption energy, providing an effective approach for the hydrogen adsorption and desorption for hydrogen storage applications. (C) 2012 Elsevier B.V. All rights reserved.