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Water, the ubiquitous solvent, is also prominent in forming liquid solidinterfaces with catalytically active surfaces, in particular with promotedoxides. We study the complex interface of a gold nanocatalyst, pinned by an Fcenter on titania support, and water. The ab initio simulations uncover themicroscopic details of solvent-induced charge rearrangements at the metalparticle. Water is found to stabilize charge states differently from the gasphase as a result of structure specific charge transfer from to the solvent,thus altering surface reactivity. The metal cluster is shown to feature bothcationic and anionic solvation, depending on fluctuation and polarizationeffects in the liquid, which creates novel active sites. These observationsopen up an avenue toward solvent engineering in liquid-phase heterogeneouscatalysis.

On the Impact of Solvation on a Au/TiO2 Nanocatalyst in Contact with Water