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Title:Formation of Ce3+ at the cerium dioxide (1 1 0) surface by doping
Authors:Michael Nolan, 2010
Abstract: The formation of Ce3+ ions in CeO2 is key for its applications. We present density functional theory (DFT) studies of doping of the CeO2 (1 1 0) surface with +5 cations, Ta and Nb, as a route to formation of Ce3+. We use DFT corrected for on-site Coulomb interactions (DFT + U, U = 5 eV) and hybrid DFT (HSE06 functional). With both methods we find formation of Ce3+ ions due to the extra electron from the dopant residing on a single Ce site, confirming the DFT + U description of these systems. Doping with Nb and Ta activates the surface to NO2 reduction – there is no interaction with the undoped surface but the Ce3+ ion in the doped surface interacts strongly with NO2.
ICHEC Project:EMOIN: Engineering Metal Oxide Interfaces
Publication:Chemical Physics Letters
URL: http://dx.doi.org/10.1016/j.cplett.2010.04.035
Status: Accepted

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