Critical size for O-2 dissociation by Au nanoparticles

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Gonzalez, Silvia, Ricart, Josep Manel and Illas, Francesc 2009. Critical size for O-2 dissociation by Au nanoparticles. ChemPhysChem 10 (2) , pp. 348-351. 10.1002/cphc.200800702

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Abstract

Density functional theory calculations predict that the presence of low-coordination Au atoms is not enough to dissociate O2, that there is a common pathway for O2 dissociation on Au nanoparticles and that there is critical size for Au nanoparticles to dissociate O2 (see figure). Density functional theory calculations carried out for a series of Au nanoparticles as well as for extended systems containing low-coordinated sites show that the presence of low-coordinate Au atoms is not enough to dissociate O2. Strong adsorption of molecular oxygen on Au nanoparticles is a necessary but not sufficient condition for O2 dissociation, there is a common pathway for O2 dissociation on these nanoparticles and there is critical size for Au nanoparticles to dissociate O2.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	Wiley-Blackwell
ISSN:	1439-4235
Last Modified:	28 Oct 2022 08:51
URI:	https://orca.cardiff.ac.uk/id/eprint/72415

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