Far from being conclusively understood, the reactive interaction of water with rutile does still present a challenge to atomistic modelling techniques rooted on quantum mechanics. We show that static geometries of stoichiometric TiO2/water interfaces can be described well by Density Functional Tight Binding (DFTB). However, this method needs further improvements to reproduce the low dissociation propensity of H2O after adsorption predicted by Density Functional Theory (DFT). A reliable description of the surface reactivity of water is fundamental to investigate the non-stoichiometric reconstruction of the (001) facet rich in Ti interstitials. Calculations based on (DFT) predict the transition temperature for the onset of reconstruction in remarkable agreement with experiments and suggest that this surface, in contact with liquid water, can promote spontaneous H2O splitting and formation of H2 molecules.
@article{arxiv.2102.02725,
title = {Water reactions on reconstructed rutile TiO$_2$: a DFT / DFTB approach},
author = {Filippo Balzaretti and Verena Gupta and Lucio Colombi Ciacchi and Bálint Aradi and Thomas Frauenheim and Susan Köppen},
journal= {arXiv preprint arXiv:2102.02725},
year = {2021}
}