IntroductionTitanium dioxide, TiO2, has a wide range of technological applications within for example the fields of photovoltaics, (photo‐)catalysis, and gas sensing. In such applications chemical agents react with stable surfaces of TiO2, e.g., the rutile (110) and anatase (101) polymorphs. In particular, the interactions involving water molecules and the surfaces of TiO2 have received overwhelming attention, in both experimental and theoretical studies alike.It is well established that on the TiO2(110) surface, water dissociates at defect sites where bridging oxygen atoms are missing. Dissociation on stoichiometric TiO2(110) has been a much more controversial topic. However, the most recent experimental and theoretical efforts are consistent in that the first water layer on a defect‐free surface is partially dissociated. On the basis of XPS in conjunction with density functional theory (DFT) calculations and Monte Carlo simulations to study the wetting of TiO2(110), it was possible to derive a mechanism for the OH and H2O speciation, which is found to vary with coverage. According to this model, the experimentally observed continuous shift of the H2O–OH balance toward molecular water at increasing coverage can be rationalized in terms of initial formation of stable hydroxyl pairs, a repulsive interaction between these pairs and attractive interaction
Physica Status Solidi (B) Basic Solid State Physics – Wiley
Published: Jan 1, 2018
Keywords: ; ; ; ; ;
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