In:
The Journal of Chemical Physics, AIP Publishing, Vol. 138, No. 7 ( 2013-02-21)
Abstract:
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 (Eact = ∼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., ∼0.4 eV, and at the same time the dissociation reaction became mildly exothermic.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
2013
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
Permalink
