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On the effectiveness of partial oxidation of propylene by gold: A density functional theory study

Roldan Martinez, Alberto, Torres, Daniel, Ricart, Josep M. and Illas, Francesc 2009. On the effectiveness of partial oxidation of propylene by gold: A density functional theory study. Journal of Molecular Catalysis A: Chemical 306 (1-2) , pp. 6-10. 10.1016/j.molcata.2009.02.013

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Abstract

The catalytic effectiveness of extended gold surfaces on the partial oxidation of olefins containing an allylic C–H bond is studied by means of periodic density functional calculations applied to slab models representing Au(1 1 1). Results show that the H-stripping, leading to an adsorbed allyl and OH radicals is by far more probable than the one leading to the formation of oxametallacycle intermediates, which is the necessary step towards the partial oxidation of propylene. Our observations suggest that the failure of extended gold surfaces arises from the high sensitivity of the molecular mechanism toward changes in the basic character of adsorbed oxygen, in line with previous findings.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Publisher: Elsevier
ISSN: 1381-1169
Last Modified: 04 Jun 2017 08:04
URI: http://orca-mwe.cf.ac.uk/id/eprint/72413

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