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

• Tipo: Artigo em Revista Científica Internacional
• Data: 2011

Autores

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

Revista

Título: Chemical Physics Letters

Vol. 503

Páginas: 129-133

ISSN: 0009-2614

Editora: Elsevier

Indexação

ISI Web of Knowledge - 15 Citações

Scopus - 17 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 5