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Issue 2, 2006
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CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics

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Abstract

First principles calculations using density functional theory with corrections for on-site Coulomb interactions (DFT + U) are presented in which we compute the energy for the conversion of CO to CO2, NO2 to NO and NO to N2 over ceria surfaces. The surface sensitivity is discussed on the basis of the vacancy formation energies.

Graphical abstract: CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics

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Publication details

The article was received on 18 Oct 2005, accepted on 04 Nov 2005 and first published on 16 Nov 2005


Article type: Communication
DOI: 10.1039/B514782D
Citation: Phys. Chem. Chem. Phys., 2006,8, 216-218
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    CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics

    M. Nolan, S. C. Parker and G. W. Watson, Phys. Chem. Chem. Phys., 2006, 8, 216
    DOI: 10.1039/B514782D

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