Computation of interaction potential of adsorbates on zigzag SWCNTs application to functionalization and hydrogen storage

I. Lakshmi, D. Silambarasan, V. J. Surya, M. Rajarajeswari, K. Iyakutti, H. Mizuseki, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

Abstract

Nature of the interaction potential of different adsorbates on different zigzag single-walled carbon nanotubes is investigated. The intermolecular potentials for H2 absorbed in carbon nanotubes (5, 0), (6, 0), (7, 0), (8, 0), (9, 0), and (10, 0) are computed and sketched. This study is extended to N2 adsorbed on (4, 0) and BH3 adsorbed on (10, 0) tubes. The equilibrium positions of the adsorbates obtained from the potential model serve as an initial guess in designing the CNT + adsorbate complex in the simulation cell and this process considerably reduces the computation time. Further, the hydrogen storage capacity of CNT(10,0) + BH 3 complex is calculated. The estimated storage capacity of this system is in the range 612 wt.%.

Original languageEnglish
Pages (from-to)391-396
Number of pages6
JournalInternational Journal of Nanoscience
Volume10
Issue number3
DOIs
Publication statusPublished - 2011 Jun 1

Keywords

  • Carbon nanotube
  • functionalization
  • hydrogen storage
  • interaction potential

ASJC Scopus subject areas

  • Biotechnology
  • Bioengineering
  • Materials Science(all)
  • Condensed Matter Physics
  • Computer Science Applications
  • Electrical and Electronic Engineering

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