LCAO calculation of water adsorption on (001) surface of Y-doped BaZrO3

The different ways of water molecule adsorption were simulated at (001) ZrO2-terminated surfaces of Y-doped BaZrO3 using hybrid HF-DFT method. The water adsorption energies were calculated after the full optimization of atomic positions within the water-slab systems. The proton releasing and hydroxyl group formation was established as result of the exothermic water molecule dissociation. The most favorable proton positions in the surface layers of Y-doped BaZrO3 were specified. To study the proton diffusion from surface to the deeper layers, the energy barriers were estimated for the proton jumping from one oxygen atom to another. (C) 2010 Elsevier B.V. All rights reserved.