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

✍ Scribed by Alberto Roldan; Daniel Torres; Josep M. Ricart; Francesc Illas

Publisher: Elsevier Science
Year: 2009
Tongue: English
Weight: 700 KB
Volume: 306
Category: Article
ISSN: 1381-1169
DOI: 10.1016/j.molcata.2009.02.013

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✦ Synopsis

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.

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