▎ 摘　　要

By using first-principles density functional theory, a theoretical investigation of Li-doped fluorinated graphene and its application as a hydrogen storage media is performed. It is found that a mixture between sp(3) and a higher degree of sp(2) of the carbon orbitals after doping with Li would restore the distorted fluorinated graphene, and a fluorinated graphene layer with Li adsorbed on single or double-sides could store hydrogen up to 9 or 16.2 wt%. Regarding the H-2 adsorption mechanism, it has been demonstrated that the enhanced electrostatic field around the Li atom originates from the increased charge transfer from Li to graphene and F atoms with more electronegativity. Hybridization interaction between Li and graphene is also responsible for the adsorption of H-2 molecules. Crown Copyright (C) 2012, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.