• 文献标题:   First-principles study of lithium adsorption and diffusion on graphene: the effects of strain
  • 文献类型:   Article
  • 作  者:   HAO F, CHEN X
  • 作者关键词:   graphene, strain, lithium, adsorption energy, energy barrier
  • 出版物名称:   MATERIALS RESEARCH EXPRESS
  • ISSN:   2053-1591
  • 通讯作者地址:   Columbia Univ
  • 被引频次:   8
  • DOI:   10.1088/2053-1591/2/10/105016
  • 出版年:   2015

▎ 摘  要

Large strain is produced within graphene sheets, which serve as a critical component in lithium-ion batteries, due to the expansion of the electrodes. First-principles calculations are therefore employed to investigate the interaction of Li with strained single-layer graphene. It is found that tensile strain enhances Li binding on graphene and significantly reduces the formation energy of divacancies. In addition, Li diffusion through graphene with defects is facilitated by tensile strain, whereas diffusion parallel to the plane of pristine graphene is slightly hindered.