Local environment dependance of the water diffusion energy barrier onto the (101) anatase surface

The adsorption properties of TiO2 surfaces with biological environments have shown to be very important for biocompatibility properties. Interactions of biological molecules with inorganic materials in aqueous systems, are mediated by water molecules. Hence the understanding of the possible conformations that water molecules can assume on the inorganic surfaces it is very important. Many studies concerning the structural conformations of adsorbed water molecules on rutile and anatase, the most likely exposed surface phases, show that the first layer of adsorbed water molecules play a crucial role in mediating the structural and physical properties of the upper interacting environment layers. In this contest we performed a detailed analysis of the possible conformations of the first layer of water molecules adsorbed on the (101) TiO2 surface; total energy calculations and NEB techniques, in contest of the DFT theory, has been used to study the stability and the diusion properties as a further insight of our previous studies about this topic