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The structural, adsorptive, and electronic properties of oxygen adsorption on anatase TiO 2 are investigated by first-principles calculations with special focus on two experimentally confirmed surfaces. We find that compared with (101) surface, the (001) surface exhibits lower oxygen adsorption energy, reduced band gap, and larger charge transfer, thereby holding the potential for the improvement of sensitivity to reductive gases. Moreover, the (001) surface is found to be more active in oxygen adsorption. These findings render a careful synthesis of anatase TiO 2 crystals so as to form, to the largest extent, the (001) surface primarily important for further improving gas-sensing properties of TiO 2 -based sensors.

Oxygen Adsorption on Anatase TiO<SUB>2</SUB> (101) and (001) Surfaces from First Principles