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 |
Official URL: http://dx.doi.org/10.1021/jp911283j
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 |
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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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