Activation and transformations of phenylethanol on a tetrahedral gold cluster
C. JIANG, D. A. PICHUGINA
Lomonosov Moscow State University, Moscow, Russia
Keywords: mechanism, active centre, nanocluster, catalysis, gold, phenylethanol
Abstract
Quantum chemical simulation of the adsorption of phenylethanol on a tetrahedral Au20 cluster was carried out using the density functional theory, DFT/B3LYP/LANL2DZ. It has been shown that gold atoms located at the top of the cluster have the highest activity in the adsorption of alcohol. Possible reactions of phenylethanol on Au20 cluster to form phenylacetaldehyde were studied. Based on the calculated thermodynamic and kinetic values, it is concluded that the transformation proceeds predominantly through the metal hydride mechanism.
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