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

• Type: Article in International Scientific Journal
• Date: 2012

Authors

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

Journal

Title: Surface Science

Vol. 606

Pages: 69-77

ISSN: 0039-6028

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 28 Citations

Scopus - 28 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 9