The interactions of TiO2 with water and molecular oxygen play a key role in the photocatalytic reactions occurring on the surfaces of this material. This talk will cover results of recent density functional theory calculations on the adsorption of water and O2 on reduced anatase (101).  Anatase is the form of TiO2 that is present in most technical nanomaterial.  At variance with rutile, its intrinsic reducing defects, i.e., O vacancies and Ti interstitials, reside exclusively in subsurface sites.  We shall discuss the influence of  subsurface defects on water adsorption and dissociation as well as the mechanisms by which these defects can be healed by O2 adsorption.  Comparison with available experimental results will be also presented.

Interactions of water and oxygen with anatase TiO<sub>2</sub>

243rd National Meeting (2012)

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Interactions of water and oxygen with anatase TiO2

Interactions of water and oxygen with anatase TiO₂