The water adsorption on the surfaces of SrMO3 (M= Ti, Zr, and Hf) crystalline oxides: quantum and classical modelling

Hybrid HF-DFT LCAO simulations of (001) surface properties and water adsorption on cubic SrTiO3, SrZrO3, and SrHfO3 perovskites are performed in a single-slab model framework. The optimized atomic structures and water adsorption energies have been calculated for a single water molecule per the surface unit cell. The possibility of the water molecular dissociation was investigated. Basing on the experimental data and results of the ab initio calculations the new interatomic potentials have been developed to describe the bulk and surface properties of the binary and ternary titanium and zirconium oxides. The proposed force-field takes into account the polarization effects via the shell model. The force-field suggested was used in the molecular mechanics calculations with the extended unit cells to study the possible surface reconstruction upon relaxation and hydroxylation of cubic perovskites.