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
|
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: | 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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