Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

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

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, 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

Full text not available from this repository.

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: 28 Oct 2022 08:51
URI: https://orca.cardiff.ac.uk/id/eprint/72413

Citation Data

Cited 30 times in Scopus. View in Scopus. Powered By Scopus® Data

Actions (repository staff only)

Edit Item Edit Item