Ab initio study of water adsorption on TiO 2(110): molecular adsorption versus dissociative chemisorption

Ab initio embedded cluster calculations of water interaction with the TiO ₂(110) surface predict that molecular adsorption is more favorable than dissociative chemisorption. Unlike all previous calculations, this result is in agreement with recent temperature-programmed desorption and modulated beams experiments. Calculated surface relaxation, water adsorption energy and the densities of electronic states are also in good agreement with available experimental data. This agreement suggests that the embedded cluster model developed in this work is an accurate predictive tool that can be useful for theoretical studies of photocatalytic reactions on titanium dioxide surfaces.