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Polarons are ubiquitous in many semiconductors and have been linked withconductivity and optical response of materials for photovoltaics andheterogeneous catalysis, yet how surface polarons influence adsorption remainsunclear. Here, by modelling the surface of rutile titania using densityfunctional theory, we reveal the effect of small surface polarons on wateradsorption, dissociation, and hydrogen bonding. On the one hand the presence ofsuch polarons significantly suppresses dissociation of water molecules that arebonded directly to polaronic sites. On the other hand, polarons facilitatewater dissociation at certain non-polaronic sites. Furthermore, polaronsstrengthen hydrogen bonds, which in turn affects water dissociation in hydrogenbonded overlayer structures. This study reveals that polarons at the rutilesurface have complex, multi-faceted, effects on water adsorption, dissociationand hydrogen bonding, highlighting the importance of polarons on waterstructure and dynamics on such surfaces. We expect that many of the physicalproperties of surface polarons identified here will apply more generally tosurfaces and interfaces that can host small polarons, beyond titania.

Small polarons and the Janus nature of $\text{TiO}_\text{2}(110)$