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Issue 30, 2016
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The absence of a gap state and enhancement of the Mars–van Krevelen reaction on oxygen defective Cu/CeO2 surfaces

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Abstract

We report a detailed first-principles analysis of the electronic structures of oxygen defective CeO2 and Cu/CeO2 surfaces aimed at elucidating the disappearance of the gap state of defective CeO2 when a Cu atom is added at the surface. The top of the valence band of Cu/CeO2 originates from the O 2p states around this Cu atom. We show that this redistribution of electronic states at the defective Cu/CeO2 surface enhances the reactivity of the surface O atoms. Indeed, dynamical simulations show an acceleration of catalytic NO oxidation occurring via the Mars–van Krevelen mechanism mediated by these highly reactive oxygens.

Graphical abstract: The absence of a gap state and enhancement of the Mars–van Krevelen reaction on oxygen defective Cu/CeO2 surfaces

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Publication details

The article was received on 04 Jun 2016, accepted on 05 Jul 2016 and first published on 05 Jul 2016


Article type: Paper
DOI: 10.1039/C6CP03880H
Citation: Phys. Chem. Chem. Phys., 2016,18, 20708-20712
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    The absence of a gap state and enhancement of the Mars–van Krevelen reaction on oxygen defective Cu/CeO2 surfaces

    K. Koizumi, K. Nobusada and M. Boero, Phys. Chem. Chem. Phys., 2016, 18, 20708
    DOI: 10.1039/C6CP03880H

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