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Issue 7, 2016
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O2 activation at the Au/MgO(001) interface boundary facilitates CO oxidation

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Abstract

Density functional theory calculations reveal that the work function of Au supported on MgO(001) is substantially reduced because of an interfacial dipole moment formed at the Au/MgO interface. Consequently, the Au/MgO interface plays an active role in the activation of O2 molecules by promoting charge transfer to the O2 2π* orbital. The presence of F-centers in the MgO substrate can further promote the charge transfer and bonding of O2 at the interface boundary. However, O2 dissociation is kinetically hindered. The system is then able to catalyze CO oxidation at low temperature as adsorbed CO and O2 readily react to form CO2 with a low energy barrier.

Graphical abstract: O2 activation at the Au/MgO(001) interface boundary facilitates CO oxidation

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Publication details

The article was received on 17 Sep 2015, accepted on 05 Jan 2016 and first published on 01 Feb 2016


Article type: Paper
DOI: 10.1039/C5CP05558J
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2016,18, 5486-5490
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    O2 activation at the Au/MgO(001) interface boundary facilitates CO oxidation

    Z. Duan and G. Henkelman, Phys. Chem. Chem. Phys., 2016, 18, 5486
    DOI: 10.1039/C5CP05558J

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