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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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On the Impact of Solvation on a Au/TiO2 Nanocatalyst in Contact with Water

Matteo Farnesi Camellone1, Dominik Marx1

  • 1Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany.

The Journal of Physical Chemistry Letters
|August 19, 2015
PubMed

Keywords:
ab initio molecular dynamicscatalysischarge transfersolid−liquid interface

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