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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 = \u223c1 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., \u223c0.4 eV, and at the same time the dissociation reaction became mildly exothermic.<\/jats:p>","DOI":"10.1063\/1.4790602","type":"journal-article","created":{"date-parts":[[2013,2,15]],"date-time":"2013-02-15T23:46:18Z","timestamp":1360971978000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":12,"title":["A DFT study of the NO dissociation on gold surfaces doped with transition metals"],"prefix":"10.1063","volume":"138","author":[{"given":"Jos\u00e9 L. C.","family":"Faj\u00edn","sequence":"first","affiliation":[{"name":"Universidade do Porto 1 REQUIMTE, Faculdade de Ci\u00eancias, , P-4169-007 Porto, Portugal"}]},{"given":"M. Nat\u00e1lia D. 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