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

研究成果: Article査読

10 被引用数 (Scopus)

抄録

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.%.

本文言語English
ページ(範囲)391-396
ページ数6
ジャーナルInternational Journal of Nanoscience
10
3
DOI
出版ステータスPublished - 2011 6 1

ASJC Scopus subject areas

  • バイオテクノロジー
  • バイオエンジニアリング
  • 材料科学(全般)
  • 凝縮系物理学
  • コンピュータ サイエンスの応用
  • 電子工学および電気工学

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