First principles studies on hydrogen storage in single-walled carbon nanotube functionalized with TiO2

M. Kanmani, R. Lavanya, D. Silambarasan, K. Iyakutti, V. Vasu, Y. Kawazoe

研究成果: Article査読

12 被引用数 (Scopus)

抄録

In this first principles study, hydrogen storage capacity of armchair single-walled carbon nanotube (10, 10) functionalized with TiO2 has been investigated. The functionalized TiO2 molecules are found to be chemisorbed on CNT (10, 10) with the binding energy of 3.54 eV. The functionalized CNT binds up to six hydrogen molecules. The first hydrogen adsorption is dissociative with the binding energy of 1.51 eV and the further adsorbed hydrogen are weakly chemisorbed on the functionalized system with the elongated bond length of hydrogen. The storage capacity of functionalized SWCNT, desorption temperature and binding energy of hydrogen molecules are evaluated. The system exhibits a maximum storage capacity of 3.64 wt%. The band structure, density of states (DOS) and partial density of states (PDOS) are calculated for the functionalized and hydrogenated SWCNTs. DOS studies reveal that, functionalization and hydrogenation does not affect the metallic nature of CNT.

本文言語English
ページ(範囲)1-7
ページ数7
ジャーナルSolid State Communications
183
DOI
出版ステータスPublished - 2014 4

ASJC Scopus subject areas

  • 化学 (全般)
  • 凝縮系物理学
  • 材料化学

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