• 文献标题:   Electric field: A catalyst for hydrogenation of graphene
  • 文献类型:   Article
  • 作  者:   AO ZM, PEETERS FM
  • 作者关键词:   adsorption, catalyst, density functional theory, graphene, hydrogen, hydrogenation
  • 出版物名称:   APPLIED PHYSICS LETTERS
  • ISSN:   0003-6951
  • 通讯作者地址:   Univ Antwerp
  • 被引频次:   83
  • DOI:   10.1063/1.3456384
  • 出版年:   2010

▎ 摘  要

Due to the importance of hydrogenation of graphene for several applications, we present an alternative approach to hydrogenate graphene based on density functional theory calculations. We find that a negative perpendicular electric field F can act as a catalyst to reduce the energy barrier for molecular H(2) dissociative adsorption on graphene. Increasing -F above 0.02 a.u. (1 a.u.=5.14x10(11) V/m), this hydrogenation process occurs smoothly without any potential barrier. (C) 2010 American Institute of Physics. [doi:10.1063/1.3456384]