• 文献标题:   Molecular dynamics simulations of hydrogen storage capacity of few-layer graphene
  • 文献类型:   Article
  • 作  者:   WU CD, FANG TH, LO JY, FENG YL
  • 作者关键词:   adsorption, fewlayer graphene, hydrogen, molecular dynamic, pressure
  • 出版物名称:   JOURNAL OF MOLECULAR MODELING
  • ISSN:   1610-2940 EI 0948-5023
  • 通讯作者地址:   Natl Kaohsiung Univ Appl Sci
  • 被引频次:   14
  • DOI:   10.1007/s00894-013-1918-5
  • 出版年:   2013

▎ 摘  要

The adsorption of molecular hydrogen on few-layer graphene (FLG) structures is studied using molecular dynamics simulations. The interaction between graphene and hydrogen molecules is described by the Lennard-Jones potential. The effects of pressure, temperature, number of layers in a FLG, and FLG interlayer spacing are evaluated in terms of molecular trajectories, binding energy, binding force, and gravimetric hydrogen storage capacity (HSC). The simulation results show that the effects of temperature and pressure can offset each other to improve HSC. An insufficient interlayer spacing (0.35 nm) largely limits the HSC of FLG because hydrogen adsorbed at the edges of the graphene prevents more hydrogen from entering the structure. A low temperature (77 K), a high pressure, a large number of layers in a FLG, and a large FLG interlayer spacing maximize the HSC.