Abstract
First principles pseudopotential density functional calculations have been performed to investigate the reactivity of O2 on ideal and defected surface of rutile TiO2 (110). All ionic positions are allowed to relax on slab geometry with periodic boundary conditions. The results reveal that both the molecular and dissociated adsorption of O2 is most favourable on a defective surface in the presence of titanium vacancy and a substantial change in surface relaxation was observed. This remarkable surface ionic displacement and titanium vacancy induced acceptor-like environment favoured in stable adsorption of oxygen for both molecular and dissociated states. The least favourable adsorption or no adsorption of O2 is observed on an ideal surface.
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