First-principles study on hydrogen storage in single walled carbon nanotube functionalized with ammonia

V. J. Surya, K. Lyakutti, M. Rajarajeswari, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


We report the hydrogen storage capacity of single walled carbon nanotube (5, 5) functionalized with ammonia exohedrally. This hydrogen rich, neutral molecule exhibits hydrogen binding to a good extent. The study is performed for half and full coverage of NH3 molecules on SWCNT. The adsorption of H2 by the CNT+NH3 complex is molecular. Weak clustering of NH3 molecules is observed in full coverage case which has no effect on the storage capacity. The calculated value of storage capacities are 8.1 wt% in half coverage case and 13.2 wt% in full coverage case. Even though these systems have considerable storage capacities, because of the weak binding of H2 the desorption temperature is below the room temperature. These systems are to be fine tuned to have a higher binding energy per H2, so that they would qualify as a viable hydrogen storage medium.

Original languageEnglish
Pages (from-to)552-557
Number of pages6
JournalJournal of Computational and Theoretical Nanoscience
Issue number3
Publication statusPublished - 2010 Mar 1


  • Ammonia
  • Binding energy
  • Carbon nanotubes
  • Hydrogen storage medium
  • Physisorption
  • Storage capacity

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Computational Mathematics
  • Electrical and Electronic Engineering


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