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Issue 9, 2009
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Study of Pd–Au bimetallic catalysts for CO oxidation reaction by DFT calculations

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Abstract

First-principles calculations were carried out to examine the catalytic activity of Pd and Pd–Au alloy surfaces for CO oxidation. The influences of surface-ligand effect and lattice strain effect on activity were demonstrated. The catalytic efficiency of Pd–Au bimetallic systems depends largely on the surface composition of Pd and Au. The addition of Au significantly improves the activity of a Pd–Au bimetallic slab with an Au-rich surface due to the dominant Au-induced ligand effect on both O and CO chemisorption. Among the various cases considered, the system with Au on the surface of the Pd16Au4 slab exhibits the lowest energy barrier of 0.21 eV, which is decreased by 0.66 eV compared to that of the pure Pd(111) surface. It is predicted that the [Pd](Au) core/shell nanoparticle catalyst should have a higher activity for CO oxidation as it combines the advantages of the ligand effect of Au and the strain effect of Pd.

Graphical abstract: Study of Pd–Au bimetallic catalysts for CO oxidation reaction by DFT calculations

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Publication details

The article was received on 28 Aug 2008, accepted on 27 Nov 2008 and first published on 19 Jan 2009


Article type: Paper
DOI: 10.1039/B814647K
Citation: Phys. Chem. Chem. Phys., 2009,11, 1441-1446
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    Study of Pd–Au bimetallic catalysts for CO oxidation reaction by DFT calculations

    J. Zhang, H. Jin, M. B. Sullivan, F. C. H. Lim and P. Wu, Phys. Chem. Chem. Phys., 2009, 11, 1441
    DOI: 10.1039/B814647K

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