• 文献标题:   Hydrogen motions in defective graphene: the role of surface defects
  • 文献类型:   Article
  • 作  者:   CAVALLARI C, PONTIROLI D, JIMENEZRUIZ M, JOHNSON M, ARAMINI M, GABOARDI M, PARKER SF, RICCO M, ROLS S
  • 作者关键词:  
  • 出版物名称:   PHYSICAL CHEMISTRY CHEMICAL PHYSICS
  • ISSN:   1463-9076 EI 1463-9084
  • 通讯作者地址:   Inst Laue Langevin
  • 被引频次:   4
  • DOI:   10.1039/c6cp04727k
  • 出版年:   2016

▎ 摘  要

Understanding the mobility of H at the surface of carbon nanostructures is one of the essential ingredients for a deep comprehension of the catalytic formation of H-2 in interstellar clouds. In this paper, we combine neutron vibrational spectroscopy with DFT molecular dynamics simulations to study the local environment of H structures chemisorbed at the surface of disordered graphene sheets. At 5 K, the ground state is composed of large clusters of hydrogen chemisorbed at sp(2) carbon sites, on the edges and in voids of the graphene sheets. At temperatures of similar to 300 K, a high degree of dispersion of the clusters is observed, involving the breaking and reforming of covalent bonds which, at low temperatures, is mediated by incoherent tunnelling of hydrogen.