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Origin of the size dependence of Au nanoparticles toward molecular oxygen dissociation

Roldan Martinez, Alberto, Ricart, Josep M. and Illas, Francesc 2011. Origin of the size dependence of Au nanoparticles toward molecular oxygen dissociation. Theoretical Chemistry Accounts 128 (4-6) , pp. 675-681. 10.1007/s00214-010-0806-7

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Abstract

Density functional theory calculations using a plane-wave basis set and a generalized gradient approach exchange-correlation potential have been carried out to study the dissociation of molecular oxygen by Au nanoparticles and its dependence with particle size. The analysis of the energy related data shows that the reactivity is dominated by the energy barrier height from adsorbed O2 to the dissociated state and by the stability of molecular oxygen on the nanoparticle. The energy barrier is found to be only slightly dependent on the particles size where large variations are found for the adsorption energy of the O2 molecule on the different nanoparticles. A careful analysis of the electronic structure shows that the driving force for O2 adsorption by these nanoparticles is the existence of a clear gap between occupied and unoccupied states for the naked particle. This allows accommodating bonding states with O2 below the Fermi level resulting in a strong interaction. On the contrary, the Au nanoparticles with a more metallic electronic structure have necessarily to accommodate bonding and antibonding states below the Fermi level with a concomitant weaker interaction with O2.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Publisher: Springer
ISSN: 1432-881X
Last Modified: 04 Jun 2017 08:04
URI: http://orca.cf.ac.uk/id/eprint/72407

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