Calcium-decorated graphene for hydrogen storage: A van der Waals density functional study

V. Wang, H. Mizuseki, H. P. He, G. Chen, S. L. Zhang, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

29 Citations (Scopus)


The hydrogen storage of Ca-decorated graphene is studied by using a recently developed van der Waals density functional [vdW-DF, M. Dion, et al., Phys. Rev. Lett. 92 (2004) 246401]. Our vdW-DF calculations show that Ca-decorated graphene with a coverage of 33.4% can only store 2.6 wt.% of hydrogen. vdW-DF significantly improves the underestimation (overestimation) of binding strength of Ca with graphene as well as the adsorption energies of H 2 molecules on Ca-decorated graphene with respect to the conventional local and semilocal approximations.

Original languageEnglish
Pages (from-to)180-185
Number of pages6
JournalComputational Materials Science
Publication statusPublished - 2012 Apr


  • First-principles calculations
  • Graphene
  • Hydrogen storage
  • van der Waals density functional theory

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics


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