• 文献标题:   Lithium decoration of three dimensional boron-doped graphene frameworks for high-capacity hydrogen storage
  • 文献类型:   Article
  • 作  者:   WANG YH, MENG ZS, LIU YZ, YOU DS, WU K, LV JC, WANG XZ, DENG KM, RAO DW, LU RF
  • 作者关键词:  
  • 出版物名称:   APPLIED PHYSICS LETTERS
  • ISSN:   0003-6951 EI 1077-3118
  • 通讯作者地址:   Jiangsu Univ
  • 被引频次:   15
  • DOI:   10.1063/1.4907975
  • 出版年:   2015

▎ 摘  要

Based on density functional theory and the first principles molecular dynamics simulations, a three-dimensional B-doped graphene-interconnected framework has been constructed that shows good thermal stability even after metal loading. The average binding energy of adsorbed Li atoms on the proposed material (2.64 eV) is considerably larger than the cohesive energy per atom of bulk Li metal (1.60 eV). This value is ideal for atomically dispersed Li doping in experiments. From grand canonical Monte Carlo simulations, high hydrogen storage capacities of 5.9 wt% and 52.6 g/L in the Li-decorated material are attained at 298K and 100 bars. (C) 2015 AIP Publishing LLC.