Possibility of Hydrogen Storage in SWCNT/TiO2/SnO2 Hybrid System - An Ab-initio Study.

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). [ABSTRACT FROM AUTHOR]