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On the impact of solvation on a Au/TiO nanocatalyst in contact with water

Journal of Physical Chemistry Letters, ISSN: 1948-7185, Vol: 4, Issue: 3, Page: 514-518
2013
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When water speaks

Why certain catalyst materials work more efficiently when they are surrounded by water instead of a gas phase is unclear. RUB chemists have now gleamed

Article Description

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. © 2013 American Chemical Society.

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