Abstract
The interaction of water with titanium dioxide surfaces has a vital role in many energy- and environment-related applications, such as dye-sensitized solar cell, photocatalytic or photoelectrochemical hydrogen production, and environmental purification. Structure and properties of water on the anatase TiO2(101) surface have been studied by using a combination of density functional theory and force field molecular dynamics. Owing to the amphotericity of this surface and the competition between water–water and water–substrate interactions, the structure and properties of water on the anatase TiO2(101) surface exhibited some peculiar and complicated features. The overall evolutionary process of interface formation has been obtained by investigating the coverage-dependent adsorption configuration and energy of water. The competition between water–water and water–substrate interaction results in the existence of a stable bilayer of water (Θ ≥ 2 ML) and an ice-like structure of water at higher coverage (Θ ≥ 3 M...
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