On the Impact of Solvation
on a Au/TiO<sub>2</sub> Nanocatalyst in Contact with Water
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Abstract
Water, the ubiquitous solvent, is also prominent in forming
liquid–solid
interfaces with catalytically active surfaces, in particular, with
promoted oxides. We study the complex interface of a gold nanocatalyst,
pinned by an F-center on titania support, and water. The ab initio
simulations uncover the microscopic details of solvent-induced charge
rearrangements at the metal particle. Water is found to stabilize
charge states differently from the gas phase as a result of structure-specific
charge transfer from/to the solvent, thus altering surface reactivity.
The metal cluster is shown to feature both “cationic”
and “anionic” solvation, depending on fluctuation and
polarization effects in the liquid, which creates novel active sites.
These observations open up an avenue toward “solvent engineering”
in liquid-phase heterogeneous catalysis