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.