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\udproperties. Interactions of biological molecules with inorganic materials in aqueous systems, are mediated by water\udmolecules. Hence the understanding of the possible conformations that water molecules can assume on the inorganic surfaces it\udis very important. Many studies concerning the structural conformations of adsorbed water molecules on rutile and anatase, the\udmost likely exposed surface phases, show that the first layer of adsorbed water molecules play a crucial role in mediating the\udstructural and physical properties of the upper interacting environment layers. In this contest we performed a detailed analysis of\udthe possible conformations of the first layer of water molecules adsorbed on the (101) TiO2 surface; total energy calculations and\udNEB techniques, in contest of the DFT theory, has been used to study the stability and the diusion properties as a further insight\udof our previous studies about this topi