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The decomposition of H2O2 over the components of Au/TiO2 catalysts

Thetford, Adam, Hutchings, Graham John, Taylor, Stuart Hamilton and Willock, David James 2011. The decomposition of H2O2 over the components of Au/TiO2 catalysts. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 467 (2131) , pp. 1885-1899. 10.1098/rspa.2010.0561

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Abstract

Hydrogen peroxide is an important oxidant that is increasingly being employed in selective oxidation reactions over support metal catalysts. We present a density functional theory study of the adsorption of H 2O2 to the components of a model Au/TiO2 system based on Au10 nanoclusters and the rutile TiO2(110) surface. We find that H2O2 decomposes easily to 2OH on the metal nanoparticles while the interaction with surface hydroxyls on TiO 2(110) gives a low barrier to a surface OOH species. This work suggests that the production of H2O2 takes place at the interface between the particle and oxide and we further show how this interface region is influenced by the hydroxylation of the surface.© 2011 The Royal Society.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Chemistry
Cardiff Catalysis Institute (CCI)
Subjects: Q Science > QD Chemistry
Uncontrolled Keywords: A-density; Interface regions; Metal catalyst; Metal nanoparticles; Rutile TiO; Selective oxidation; Surface hydroxyl; System-based; TiO, Adsorption; Catalysis; Catalysts; Hydrogen; Hydrogen peroxide; Nanoparticles; Oxidation; Oxide minerals; Titanium dioxide, Density functional theory
Additional Information: cited By (since 1996) 1
Publisher: Royal Society of London
ISSN: 13645021
Last Modified: 03 Nov 2017 01:37
URI: http://orca.cf.ac.uk/id/eprint/10219

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