Peer-Reviewed Journal Details
Mandatory Fields
Nolan, Michael
Chemical Physics Letters
Formation of Ce3+ at the cerium dioxide (110) surface by doping
Optional Fields
Cerium compounds Density functional theory Doping (additives) Ions Tantalum Cerium dioxides Hybrid DFT Cerium Co adsorption First principles Reduction Adsorption
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. (C) 2010 Elsevier B.V. All rights reserved.
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