Possibility of hydrogen storage in SWCNT/TiO2/SnO2 hybrid system - An ab-initio study

R. Lavanya, V. J. Surya, K. Iyakutti, V. Vasu, Y. Kawazoe

研究成果: Conference contribution

抄録

The possibility of hydrogen storage in a hybrid system of Titanium dioxide (TiO2) and Tin dioxide (SnO2) functionalized C(10,10) armchair Single Walled Carbon Nanotube (SWCNT), i.e. SWCNT/TiO2/SnO2, is investigated using density functional, first principles study. The TiO2 and SnO2 molecules functionalized on the outer surface of SWCNT do not undergo any dimerization/clustering thus give excellent stability for the hybrid system SWCNT/TiO2/SnO2. The band structure and density of states (DOS) plots suggest that the functionalization transforms the nature (metallic → insulator) of the pristine system. The nominal values of H2 storage capacity and binding energies give much hope for using SWCNT/TiO2/SnO2 as a practical and reversible hydrogen storage medium (HSM).

本文言語English
ホスト出版物のタイトルSolid State Physics - Proceedings of the 58th DAE Solid State Physics Symposium 2013
出版社American Institute of Physics Inc.
ページ285-287
ページ数3
ISBN(印刷版)9780735412255
DOI
出版ステータスPublished - 2014
イベント58th DAE Solid State Physics Symposium 2013 - Patiala, Punjab, India
継続期間: 2013 12 172013 12 21

出版物シリーズ

名前AIP Conference Proceedings
1591
ISSN(印刷版)0094-243X
ISSN(電子版)1551-7616

Other

Other58th DAE Solid State Physics Symposium 2013
国/地域India
CityPatiala, Punjab
Period13/12/1713/12/21

ASJC Scopus subject areas

  • 物理学および天文学(全般)

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