Quantum-chemical study of adsorption of Ag2, Ag4, and Ag8 on different parts of the TiO2 surface

Quantum-chemical study of the adsorption of two-, four- and eight-atomic silver clusters on stoichiometric and partially reduced rutile (110) surface, and of silver tetramer on the surface of anatase (101) was carried out in the framework of periodic DFT model. The most energetically favorable positions of clusters on the surface of TiO2 and the mechanism of binding the clusters with the substrate were revealed. According to the calculations, the adsorption of silver clusters on the surface of stoichiometric rutile (110) is more preferable than on the partially reduced one. The mechanism of binding the clusters with the surface of anatase and rutile is shown to be similar.