Molecular hydrogen storage in fullerenes: A dispersion-corrected density functional theory study

Deborah Durbin, Neil L Allan, C. Malardier-Jugroot

Research output: Contribution to journalArticle (Academic Journal)peer-review

35 Citations (Scopus)
577 Downloads (Pure)


H2 physisorption within curved carbon nanomaterials for potential fuel storage on board vehicles is studied using dispersion-corrected Density Functional Theory. Full Cn (n = 20, 60, 180, 540, 960) fullerenes were considered along with single-walled carbon nanotubes ((3,3), (5,5), (9,9)) and graphene to investigate the effects of curvature, confinement, platinum and non-metal (B, N, O) dopants, Cfullerene–H2 and H2H2 distances, H2 orientation on Cfullerene–H2 interactions. The study mainly focuses on H2 stored within the fullerene with some investigation into external H2. A significant attractive Cfullerene–H2 interaction energy of −28 kJ/mol is observed for H2 in curved carbon nanomaterials where H2 molecules are located ca. 2.9 Å from carbon atoms in a highly confined system. Dopants have the potential to increase the favourability of Cfullerene–H2 interactions when multiple H2 molecules are present by affecting the orientation of H2 molecules within the carbon nanomaterial. This paper presents analysis of several carbon nanosystems and then proposes possible materials for H2 storage on board vehicles.
Original languageEnglish
Pages (from-to)13116-13130
Number of pages15
JournalInternational Journal of Hydrogen Energy
Issue number30
Early online date6 Jun 2016
Publication statusPublished - 10 Aug 2016


  • Hydrogen storage
  • Carbon nanomaterials
  • Metal and non-metal dopants
  • Density functional theory
  • Curvature
  • Confinement


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