Ionic and radical adsorption on the Au(hkl) surfaces: A DFT study

• Tipo: Artigo em Revista Científica Internacional
• Data: 2012

Autores

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

Revista

Título: Surface Science

Vol. 606

Páginas: 69-77

ISSN: 0039-6028

Editora: Elsevier

Indexação

ISI Web of Knowledge - 25 Citações

Scopus - 26 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: P-002-HJ1

DOI: 10.1016/j.susc.2011.08.023

Abstract (EN): Adsorption of several ionic and non-ionic species (OH-, O, O-, O2-, H, H+ and H-) on the low-index Miller Au (hkl) surfaces has been investigated by means of density functional theory based methods. The stability order for adsorptions on the three surfaces decreases with the increasing of the coordination number of the outermost gold atoms in each surface, i.e., Au(110)>Au(100)>Au(111), which is in agreement with the experimental evidences. The detailed COOPs analysis of the various adsorption sites for all adsorbates in the surface with the most stable adsorption(s), Au(110), evidenced that adsorption in the gold surfaces may be a function of particle size and charge and substantiates the variability in the order of preferences sites for the adsorption of the different species found in these low-index Miller Au( hkl) surfaces. This variability increases with the increasing of the stability of the adsorptions on the gold surfaces, i.e., the Au(110) presents more variability in the order of preferences sites for the adsorption of different species.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 9