• 文献标题:   Unrestricted study of the Eley-Rideal formation of H-2 on graphene using a new multidimensional graphene-H-H potential: role of the substrate
  • 文献类型:   Article
  • 作  者:   BACHELLERIE D, SIZUN M, AGUILLON F, TEILLETBILLY D, ROUGEAU N, SIDIS V
  • 作者关键词:  
  • 出版物名称:   PHYSICAL CHEMISTRY CHEMICAL PHYSICS
  • ISSN:   1463-9076
  • 通讯作者地址:   Univ Paris 11
  • 被引频次:   33
  • DOI:   10.1039/b818614f
  • 出版年:   2009

▎ 摘  要

The Brenner potential is adapted to handle chemical interactions and reactions of H atoms at a graphene surface. The adapted potential reproduces several important features of DFT computed data and reveals an extended puckering of the surface upon its adsorption of an H atom. This potential is used to investigate in a much more realistic way than has been done before, the Eley-Rideal abstraction reaction producing H-2 in H + H-graphene collisions at energies E-col = 5-4 and < i > = 2-4.