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Issue 32, 2014
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A DFT + U study of NO evolution at reduced CeO2(110)

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NO adsorption, diffusion and reaction at reduced CeO2(110) were studied by density functional theory calculations. NO accommodated by O vacancies can readily diffuse via alternate NO2 formation and dissociation, facilitating N2O2 formation and subsequent reduction to N2. Rare earth ceria plays an important catalytic role in both static and dynamic ways by tuning the electron distribution in adsorbates and reacting molecules.

Graphical abstract: A DFT + U study of NO evolution at reduced CeO2(110)

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The article was received on 12 May 2014, accepted on 30 Jun 2014 and first published on 30 Jun 2014

Article type: Communication
DOI: 10.1039/C4CP02235A
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Phys. Chem. Chem. Phys., 2014,16, 16904-16908

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    A DFT + U study of NO evolution at reduced CeO2(110)

    J. Zhang, X. Gong and G. Lu, Phys. Chem. Chem. Phys., 2014, 16, 16904
    DOI: 10.1039/C4CP02235A

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