A DFT study of the NO dissociation on gold surfaces doped with transition metals
authors Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
nationality International
journal JOURNAL OF CHEMICAL PHYSICS
keywords SELECTIVE CATALYTIC-REDUCTION; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; NITRIC-OXIDE; DIRECT DECOMPOSITION; AUTOMOTIVE EXHAUST; STORAGE-REDUCTION; CARBON-MONOXIDE; LOW-TEMPERATURE; CO REACTION
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 (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]
publisher AMER INST PHYSICS
issn 0021-9606
year published 2013
volume 138
issue 7
digital object identifier (doi) 10.1063/1.4790602
web of science category Chemistry, Physical; Physics, Atomic, Molecular & Chemical
subject category Chemistry; Physics
unique article identifier WOS:000315263500039
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journal impact factor 2.843
5 year journal impact factor 2.743
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