DFT study on the NO oxidation on a flat gold surface model

abstract

The reaction of NO oxidation on Au(1 1 1), either with atomic or molecular oxygen, was studied by means of density functional theory. The oxidation of NO by atomic oxygen is exothermic, it occurs without activation energy barrier but is limited by the energy required to desorb NO(2) from the surface (0.78 eV). For NO oxidation with molecular oxygen, two different exothermic reaction routes were analyzed. In one case, the release of gaseous NO(2) is limited by pre-adsorption of molecular oxygen on the surface while, in the other, the reaction is facile but the barrier for NO(2) desorption needs to be surpassed. (C) 2010 Elsevier B. V. All rights reserved.

keywords

CATALYTICALLY ACTIVE GOLD; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; NITRIC-OXIDE; CARBON-MONOXIDE; ELECTROCATALYTIC OXIDATION; BASIS-SET; CO; NANOPARTICLES; REDUCTION

subject category

Chemistry; Physics

authors

Fajin, JLC; Cordeiro, MNDS; Gomes, JRB

our authors

acknowledgements

Thanks are due to Fundacao para a Ciencia e Tecnologia (FCT), Lisbon, Portugal and to FEDER for financial support to CICECO and to REQUIMTE. Programme Ciencia 2007 is also acknowledged. JLCF acknowledges FCT for the grant SFRH/BPD/27 167/2006 co-financed by the Fundo Social Europeu (FSE).

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