First principles investigation on carbon nanostructures functionalized with borane: An analysis on their hydrogen storage capacity

V. J. Surya, K. Iyakutti, V. Prasanna Venkatesh, H. Mizuseki, Y. Kawazoe

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

From first principles calculation, we have shown that the large radius single walled carbon nanotube (SWCNT) functionalized with borane can have appreciable hydrogen storage capacity. In addition, the average binding energy (0.21 eV/H2) lies within the range recommended for the reversible adsorption. The BH3 molecules adsorbed on the SWCNT do not undergo clustering, which has been a major hindrance for the functionalized SWCNT to get qualified as a hydrogen storage medium. The borane molecules absorbed on the SWCNT and carbon atoms in the SWCNT form borane organic scaffolds that adsorb hydrogen molecules via charge induced dipole interaction apart from the van der Waals interaction. We have extended the study to other carbon nanostructures namely, graphene and C60. We have analyzed whether these systems are capable of absorbing borane and then adsorb hydrogen molecules. In the case of graphene and C60, we could achieve functionalization to some extent but not hydrogenation. These results highlight the curvature dependent interactions present in these graphitic materials.

Original languageEnglish
Pages (from-to)1528-1534
Number of pages7
JournalPhysica E: Low-Dimensional Systems and Nanostructures
Volume43
Issue number8
DOIs
Publication statusPublished - 2011 Jun 1

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics

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