Hydrogen storage in TiO2 functionalized (10, 10) single walled carbon nanotube (SWCNT) - First principles study

R. Lavanya, V. J. Surya, I. Lakshmi, K. Iyakutti, V. Vasu, H. Mizuseki, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

26 Citations (Scopus)


Hydrogen storage in titanium dioxide (TiO2) functionalized (10, 10) armchair single walled carbon nanotube (SWCNT) is investigated through first principle calculations using density functional theory (DFT). This first principles study uses Vienna Ab-initio Simulation Package (VASP) with ultrasoft pseudopotentials and local density approximation (LDA). The necessary benchmark and other systematic calculations were carried out to project the hydrogen storage capability of the designed system. Interestingly, the TiO2 molecules functionalized on the outer surface of SWCNT do not undergo any dimerization/clustering thus giving excellent stability and usable gravimetric hydrogen storage capacity of 5.7 wt.% and the value nearly fulfills the US DOE target (i.e. 6 wt.%). The band structure and density of states (DOS) plots suggest that the functionalization can lead a way to transform the nature (metallic → semiconducting) of the pristine SWCNT. The nominal values of H2 storage capacity and binding energies give much hope for using CNT functionalized with TiO2 as a practical and reversible hydrogen storage medium (HSM).

Original languageEnglish
Pages (from-to)4973-4980
Number of pages8
JournalInternational Journal of Hydrogen Energy
Issue number10
Publication statusPublished - 2014 Mar 26


  • Density functional theory
  • First principle study
  • Functionalized CNT
  • Hydrogen storage
  • Renewable energy
  • TiO

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology


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