A DFT study of the NO dissociation on gold surfaces doped with transition metals

• Type: Article in International Scientific Journal
• Date: 2013

Authors

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

Journal

Title: Journal of Chemical Physics

Vol. 138

Final page: 074701

ISSN: 0021-9606

Publisher: American Institute of Physics

Indexing

ISI Web of Knowledge - 8 Citations

Scopus - 9 Citations

Scientific classification

FOS: Natural sciences > Physical sciences

Other information

Authenticus ID: P-002-0EZ

DOI: 10.1063/1.4790602

Abstract (EN): The NO dissociation on a series of doped gold surfaces (type TMn@Au(111) or TMn@Au(110), with TMn = Ni, Ir, Rh, or Ag and referring n to the number of dopant atoms per unit cell) was investigated through periodic density functional theory calculations. Generally, doping of Au(111) and Au(110) matrices was found to strengthen the interaction with NO species, with the exception of Ag, and was found to increase the energy barrier for dissociation, with the exception of Ni on Au(111). The calculations suggest that the NO dissociation is only possible in the case of the Ir@Au(110) bimetallic surface but only at high temperatures. The increase of the contents of Ir on Au(110) was found to improve significantly the catalytic activity of gold towards the NO dissociation (E-act = similar to 1 eV). Nevertheless, this energy barrier is almost the double of that calculated for NO dissociation on pure Ir(110). However, mixing the two most interesting dopant atoms resulted in a catalyst model of the type Ir@Ni(110) that was found to decrease the energy barrier to values close to those calculated for pure Ir surfaces, i.e., similar to 0.4 eV, and at the same time the dissociation reaction became mildly exothermic. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4790602]

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 9