• 文献标题:   Quantum modelling of hydrogen chemisorption on graphene and graphite
  • 文献类型:   Article
  • 作  者:   KARLICKY F, LEPETIT B, LEMOINE D
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF CHEMICAL PHYSICS
  • ISSN:   0021-9606 EI 1089-7690
  • 通讯作者地址:   Palacky Univ
  • 被引频次:   13
  • DOI:   10.1063/1.4867995
  • 出版年:   2014

▎ 摘  要

The chemisorption of hydrogen on graphene or graphite is studied within a quantum formalism involving a subsystem coupled to a phonon bath. The subsystem includes the hydrogen atom approaching the surface perpendicularly right on top of a carbon atom which puckers out of the surface. The bath includes the acoustic and optical phonon modes vibrating perpendicularly to the surface. Couplings between subsystem and bath are obtained with a periodic density functional theory calculation. Trapping probabilities are obtained as a function of the hydrogen atom kinetic energy. These results are discussed in the light of the experimental hydrogenation studies performed on graphite by Zecho et al. [J. Chem. Phys. 117, 8486 ( 2002)] and on graphene by Haberer et al. [Adv. Mater. 23, 4497 ( 2011)]. (c) 2014 AIP Publishing LLC.