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Far from being conclusively understood, the reactive interaction of waterwith rutile does still present a challenge to atomistic modelling techniquesrooted on quantum mechanics. We show that static geometries of stoichiometricTiO$_2$/water interfaces can be described well by Density Functional TightBinding (DFTB). However, this method needs further improvements to reproducethe low dissociation propensity of H$_2$O after adsorption predicted by DensityFunctional Theory (DFT). A reliable description of the surface reactivity ofwater is fundamental to investigate the non-stoichiometric reconstruction ofthe (001) facet rich in Ti interstitials. Calculations based on (DFT) predictthe transition temperature for the onset of reconstruction in remarkableagreement with experiments and suggest that this surface, in contact withliquid water, can promote spontaneous H$_2$O splitting and formation of H$_2$molecules.

Water reactions on reconstructed rutile TiO$_2$: a DFT / DFTB approach