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

• Type: Article in International Scientific Journal
• Date: 2011

Authors

Jose L C Fajin (Author) FCUP; Natalia N D S Cordeiro (Author) FCUP; Jose R B Gomes (Author) Other

Journal

Title: Chemical Physics Letters

Vol. 503

Pages: 129-133

ISSN: 0009-2614

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 15 Citations

Scopus - 17 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-002-V6F

DOI: 10.1016/j.cplett.2010.12.082

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 5