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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