Next Article in Journal
Interaction of the Main Components from the Traditional Chinese Drug Pair Chaihu-Shaoyao Based on Rat Intestinal Absorption
Next Article in Special Issue
Size-Dependent Electrocatalytic Activity of Gold Nanoparticles on HOPG and Highly Boron-Doped Diamond Surfaces
Previous Article in Journal
Mn(III)-Initiated Facile Oxygenation of Heterocyclic 1,3-Dicarbonyl Compounds
Previous Article in Special Issue
Gold Nanoparticle-Catalyzed Environmentally Benign Deoxygenation of Epoxides to Alkenes
Article Menu

Export Article

Open AccessArticle
Molecules 2011, 16(11), 9582-9599;

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

Physics Division, Pakistan Institute of Science and Technology (PINSTECH), P. O. Nilore, Islamabad 44000, Pakistan
Schuit Institute of Catalysis, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands
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)
Full-Text   |   PDF [1289 KB, uploaded 18 June 2014]   |  


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. View Full-Text
Keywords: PROX; DFT; gold; CO oxidation; adsorption PROX; DFT; gold; CO oxidation; adsorption

Figure 1

This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Share & Cite This Article

MDPI and ACS Style

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.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top