O-2 activation by Au-5 clusters stabilized on clean and electron-rich MgO stepped surfaces

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Manel Ricart, Josep, Illas, Francesc and Pacchioni, Gianfranco 2010. O-2 activation by Au-5 clusters stabilized on clean and electron-rich MgO stepped surfaces. Journal of Physical Chemistry C 114 (40) , pp. 16973-16978. 10.1021/jp1017357

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Abstract

We have studied with DFT supercell calculations the role of the charge and of the MgO support in the activation of O2 by a Au5 cluster. We considered gas-phase Au5 and Au5− clusters and Au5 deposited on a stepped MgO surface and on the same surface in the presence of a specific defect, a (H+)(e−) center. On this center, Au5 forms a stable Au5− supported species. O2 activation depends on the charge state of the gold cluster, but this is not a sufficient condition. In fact, it is only on Au5−/MgO that O2 becomes activated (superoxo species). The reason is that O2− is bound at the interface between Au5 and the oxide and benefits from the interaction with the ionic support, an effect which is missing on free Au5−. The activation of the O−O bond on supported anionic gold clusters does not result in a substantial reduction of the dissociation barrier which remains about 2 eV. The implications for low-temperature CO oxidation on very small Au clusters are discussed.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	ACS Publications
ISSN:	1932-7447
Last Modified:	28 Oct 2022 08:51
URI:	https://orca.cardiff.ac.uk/id/eprint/72408

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