Jump to main content
Jump to site search

Issue 9, 2008
Previous Article Next Article

Theory and simulation in heterogeneous gold catalysis

Author affiliations

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

Back to tab navigation

Publication details

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

  •   Request permissions

    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

Search articles by author

Spotlight

Advertisements