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Theoretical insights on O and CO adsorption on neutral and positively charged gold clusters

Journal of Physical Chemistry B, ISSN: 1520-6106, Vol: 110, Issue: 25, Page: 12240-12248
2006
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Conference Paper Description

With the aim of understanding the elementary steps governing the oxidation of CO catalyzed by dispersed or supported gold nanoclusters, the adsorption of molecular species, such as O and CO, on model neutral and positively charged clusters (Au n = 1, 9, and 13; m = 0, 1, and 3) has been studied using an ab initio approach. The computed structural and thermodynamic data related to the binding process show that molecular oxygen interacts better with neutral clusters, acting as an electron acceptor, while CO more strongly binds to positively charged species, thus acting as an electron donor. © 2006 American Chemical Society.

Bibliographic Details

Prestianni, Antonio; Martorana, Antonino; Labat, Frédéric; Ciofini, Ilaria; Adamo, Carlo

American Chemical Society (ACS)

Chemistry; Materials Science

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