X α discrete variational analysis and 1H nuclear magnetic resonance study of the dissociation of water molecules on the surface of TiO and TiO2 oxides

Abstract

The disordered state of hydrogen in titanium oxyhydrate has been investigated by 1H nuclear magnetic resonance. The protonation of TiO and TiO2 oxides has been simulated by the Xα discrete variational method. It is established that an increase in the number of protons decreases the stability of coordination polyhedra of titanium atoms, while an increase in the O-H bond length enhances the ability of water molecules to dissociate.