A study on the structure and energetics of a single molybdenum atom adsorbed on the TiO2(110) surface was reported. All possible adsorption sites were determined. Moreover, it was found that incorporation of the Mo atom into the first surface layer leads to considerably more stable structures than on any adsorption site. Different channels for migration of the molybdenum atom were identified. The diffusion barriers of these channels were determined. The results on structure and energetics were discussed by analyzing the electronic properties of the Mo∕TiO2(110) systems

Adsorption and Diffusion of a Molybdenum Atom on the TiO2(110) Surface: a First-Principles Study. Asaduzzaman, A.M., Krüger, P.: Physical Review B, 2007, 76[11], 115412