• 文献标题:   CO oxidation on graphene/Y2C electride heterojunction
  • 文献类型:   Article
  • 作  者:   LIU X, WANG J, LI CY, XIA Z, JIANG M, LIU L
  • 作者关键词:   heterojunction, graphene, co oxidation, firstprinciples calculation
  • 出版物名称:   APPLIED SURFACE SCIENCE
  • ISSN:   0169-4332 EI 1873-5584
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1016/j.apsusc.2022.153833 EA JUN 2022
  • 出版年:   2022

▎ 摘  要

Graphene-based catalyst is an important direction in development of the carbocatalysis, however, the low carrier density near the Fermi level limits graphene's surface activity. Here, we report a way to overcome this difficulty by constructing graphene heterojunction with reported two-dimensional (2D) electride, resulting in a significant improvement of graphene's reactivity. Employing first-principles density functional theory calculations, we demonstrate that 2D electride has the strong electron donation ability and makes the Van Hove Singularity (VHS) of graphene's pi*-band close to Fermi level, producing large density of states. We use CO oxidation on graphene/Y2C as a prototype example, and show that the states near VHS play a vital role in facilitating O-2 adsorption and CO oxidation by serving as an effective electron bath. Our researches demonstrate that the electron doping of graphene with a layered 2D electride is a promising alternative to turn the graphene into an excellent catalyst.