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

doi:10.1063/1.4872574

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

New Industry Creation Hatchery Center (NICHe)

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

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 language	English
Title of host publication	Solid State Physics - Proceedings of the 58th DAE Solid State Physics Symposium 2013
Publisher	American Institute of Physics Inc.
Pages	285-287
Number of pages	3
ISBN (Print)	9780735412255
DOIs	https://doi.org/10.1063/1.4872574
Publication status	Published - 2014
Event	58th DAE Solid State Physics Symposium 2013 - Patiala, Punjab, India Duration: 2013 Dec 17 → 2013 Dec 21

Publication series

Name	AIP Conference Proceedings
Volume	1591
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Other

Other	58th DAE Solid State Physics Symposium 2013
Country/Territory	India
City	Patiala, Punjab
Period	13/12/17 → 13/12/21

Keywords

Ab initio calculations
Carbon nanotubes
Density-functional theory
Hydrogen storage

ASJC Scopus subject areas

Physics and Astronomy(all)

Access to Document

10.1063/1.4872574

Cite this

Lavanya, R., Surya, V. J., Iyakutti, K., Vasu, V., & Kawazoe, Y. (2014). Possibility of hydrogen storage in SWCNT/TiO₂/SnO₂ hybrid system - An ab-initio study. In Solid State Physics - Proceedings of the 58th DAE Solid State Physics Symposium 2013 (pp. 285-287). (AIP Conference Proceedings; Vol. 1591). American Institute of Physics Inc.. https://doi.org/10.1063/1.4872574

Possibility of hydrogen storage in SWCNT/TiO₂/SnO₂ hybrid system - An ab-initio study. / Lavanya, R.; Surya, V. J.; Iyakutti, K. et al.
Solid State Physics - Proceedings of the 58th DAE Solid State Physics Symposium 2013. American Institute of Physics Inc., 2014. p. 285-287 (AIP Conference Proceedings; Vol. 1591).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Lavanya, R, Surya, VJ, Iyakutti, K, Vasu, V & Kawazoe, Y 2014, Possibility of hydrogen storage in SWCNT/TiO₂/SnO₂ hybrid system - An ab-initio study. in Solid State Physics - Proceedings of the 58th DAE Solid State Physics Symposium 2013. AIP Conference Proceedings, vol. 1591, American Institute of Physics Inc., pp. 285-287, 58th DAE Solid State Physics Symposium 2013, Patiala, Punjab, India, 13/12/17. https://doi.org/10.1063/1.4872574

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abstract = "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).",

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AB - 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).

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