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Molecules 2011, 16(11), 9582-9599; doi:10.3390/molecules16119582

The Beneficial Effect of Hydrogen on CO Oxidation over Au Catalysts. A Computational Study

1,* , 2
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 3 Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands
* Author to whom correspondence should be addressed.
Received: 15 September 2011 / Revised: 30 October 2011 / Accepted: 3 November 2011 / Published: 16 November 2011
(This article belongs to the Special Issue Gold Catalysts)
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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 assists in scission of the O–O bond. The activation energy required to make the reaction intermediate hydroperoxy (OOH) from O2 and H is small. However, we postulate its presence on our Au models as the result of diffusion from oxide supports to the gold surfaces. The OOH on Au in turn opens many low energy cost channels to produce H2O and CO2. CO is selectively oxidized in a H2 atmosphere due to the more favorable reaction barriers while the formation of adsorbed hydroperoxy enhances the reaction rate.
Keywords: PROX; DFT; gold; CO oxidation; adsorption PROX; DFT; gold; CO oxidation; adsorption
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Hussain, A.; Gracia, J.; Niemantsverdriet, J.W.; Nieuwenhuys, B.E. The Beneficial Effect of Hydrogen on CO Oxidation over Au Catalysts. A Computational Study. Molecules 2011, 16, 9582-9599.

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