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

Authors :
Camellone, Matteo Farnesi
Marx, Dominik
Source :
J. Phys. Chem. Lett. 4, 2013, 514
Publication Year :
2013

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.

Details

Database :
arXiv
Journal :
J. Phys. Chem. Lett. 4, 2013, 514
Publication Type :
Report
Accession number :
edsarx.1303.5235
Document Type :
Working Paper
Full Text :
https://doi.org/10.1021/jz301891v