the beneficial effect of hydrogen on co oxidation over au catalysts. a computational study在co氧化氢盟的有益作用的催化剂。.pdfVIP

Molecules 2011, 16, 9582-9599; doi:10.3390/molecule OPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Article The Beneficial Effect of Hydrogen on CO Oxidation over Au Catalysts. A Computational Study Akhtar Hussain 1,*, Jose Gracia 2, J. W. Niemantsverdriet 2 and B. E. Nieuwenhuys 3 1 Physics Division, Pakistan Institute of Science and Technology (PINSTECH), P. O. Nilore, Islamabad 44000, Pakistan 2 Schuit Institute of Catalysis, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands; E-Mail: Jose.Gracia@unizar.es (J.G.); j.w.niemantsverdriet@tue.nl (H.J.W.N.) 3 Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands; E-Mail: nieuwe_b@chem.leidenuniv.nl (B.E.N.) * Author to whom correspondence should be addressed; E-Mail: ahmohal@; Tel.: +92-51-9248801-7 Ext. 4330; Fax: +92-51-9248808. Received: 15 September 2011; in revised form: 30 October 2011 / Accepted: 3 November 2011 / Published: 16 November 2011 Abstract: Density functional theory calculations have been carried out to explore the effect of hydrogen on the oxidation of CO in relation to the preferential oxidation of CO in the presence of excess hydrogen (PROX). A range of gold surfaces have been selected including the (100), stepped (310) surfaces and diatomic rows on the (100) surface. These diatomic rows on Au(100) are very efficient in H-H bond scission. O2 hydrogenation strongly enhances the surface-oxygen interaction and as