Hydrogen storage on nanofullerene cages

Natarajan Sathiyamoorthy Venkataramanan, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)


In this paper, we discuss and compare various nanocage materials proposed theoretically as storage medium for hydrogen. Doping of transition elements leads to clustering which reduces the gravimetric density of hydrogen, while doping of alkali and alkali-earth metals on the nanocage materials, such as carborides, boronitride, and boron cages, were stabilized by the charger transfer from the dopant to the nanocage. Further, the alkali or alkali-earth elements exist with a charge, which are found to be responsible for the higher uptake of hydrogen, through a dipoledipole and change-induced dipole interaction. The binding energies of hydrogen on these systems were found to be in the range of 0.1 eV to 0.2 eV, which are ideal for the practical applications in a reversible system.

Original languageEnglish
Pages (from-to)253-263
Number of pages11
Issue number5
Publication statusPublished - 2009 Oct


  • Cage clusters
  • Density functional theory
  • Fullerene
  • Hydrogen storage
  • Nanocages


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