• 文献标题:   Metalized T graphene: A reversible hydrogen storage material at room temperature
  • 文献类型:   Article
  • 作  者:   YE XJ, LIU CS, ZHONG W, ZENG Z, DU YW
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF APPLIED PHYSICS
  • ISSN:   0021-8979 EI 1089-7550
  • 通讯作者地址:   Nanjing Univ Posts Telecommun
  • 被引频次:   11
  • DOI:   10.1063/1.4895778
  • 出版年:   2014

▎ 摘  要

Lithium (Li)-decorated graphene is a promising hydrogen storage medium due to its high capacity. However, homogeneous mono-layer coating graphene with lithium atoms is metastable and the lithium atoms would cluster on the surface, resulting in the poor reversibility. Using van der Waals-corrected density functional theory, we demonstrated that lithium atoms can be homogeneously dispersed on T graphene due to a nonuniform charge distribution in T graphene and strong hybridizations between the C-2p and Li-2p orbitals. Thus, Li atoms are not likely to form clusters, indicating a good reversible hydrogen storage. Both the polarization mechanism and the orbital hybridizations contribute to the adsorption of hydrogen molecules (storage capacity of 7.7 wt. %) with an optimal adsorption energy of 0.19 eV/H-2. The adsorption/desorption of H-2 at ambient temperature and pressure is also discussed. Our results can serve as a guide in the design of new hydrogen storage materials based on non-hexagonal graphenes. (C) 2014 AIP Publishing LLC.