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Issue 9, 2008
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Theory and simulation in heterogeneous gold catalysis

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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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The article was received on 30 Jun 2008 and first published on 30 Jul 2008

Article type: Critical Review
DOI: 10.1039/B707385M
Chem. Soc. Rev., 2008,37, 2046-2076

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    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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