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

Research output: Chapter in Book/Report/Conference proceedingConference contribution


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).

Original languageEnglish
Title of host publicationSolid State Physics - Proceedings of the 58th DAE Solid State Physics Symposium 2013
PublisherAmerican Institute of Physics Inc.
Number of pages3
ISBN (Print)9780735412255
Publication statusPublished - 2014
Event58th DAE Solid State Physics Symposium 2013 - Patiala, Punjab, India
Duration: 2013 Dec 172013 Dec 21

Publication series

NameAIP Conference Proceedings
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616


Other58th DAE Solid State Physics Symposium 2013
CityPatiala, Punjab


  • Ab initio calculations
  • Carbon nanotubes
  • Density-functional theory
  • Hydrogen storage

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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