Theoretical simulation of temperature programmed desorption of molecular oxygen on isolated Au nanoparticles from density functional calculations and microkinetics models

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Novell, Gerard, Ricart, Josep M. and Illas, Francesc 2010. Theoretical simulation of temperature programmed desorption of molecular oxygen on isolated Au nanoparticles from density functional calculations and microkinetics models. Journal of Physical Chemistry C 114 (11) , pp. 5101-5106. 10.1021/jp911283j

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Abstract

A microkinetic model has been developed to describe the evolution of atomic and molecular oxygen on a variety of Au nanoparticles with rate constants derived from density functional calculations. Simulated thermal programmed desorption (TPD) curves are also presented and compared with recent experimental results for Au nanoparticles supported on silica. The present calculations confirm that TPD temperature peaks depend on the particle size, in agreement with experiment, and provide some clues about the chemical composition of the particles used in the experiments.

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/72411

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