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Issue 9, 2008
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Theory and simulation in heterogeneous gold catalysis

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Abstract

This critical review covers the application of quantum chemistry to the burgeoning area of the heterogeneous oxidation by Au. We focus on the most established reaction, the oxidation of CO at low temperature. The review begins with an overview of the methods available comparing the treatment of the electron–electron interaction and relativistic effects. The structure of Au particles and their interaction with oxide reviews is then discussed in detail. Calculations of the adsorption and reaction of CO and O2 are then considered and results from isolated and supported Au clusters compared (155 references).

Graphical abstract: Theory and simulation in heterogeneous gold catalysis

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Article information


Submitted
30 Jun 2008
First published
30 Jul 2008

Chem. Soc. Rev., 2008,37, 2046-2076
Article type
Critical Review

Theory and simulation in heterogeneous gold catalysis

R. Coquet, K. L. Howard and D. J. Willock, Chem. Soc. Rev., 2008, 37, 2046
DOI: 10.1039/B707385M

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