Formation of Ce3+ at the cerium dioxide (110) surface by doping
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.
Cerium compounds , Density functional theory , Doping (additives) , Ions , Tantalum , Cerium dioxides , Hybrid DFT , Cerium , Co adsorption , First principles , Reduction , Adsorption
Nolan, M. (2010) 'Formation of Ce3+ at the cerium dioxide (110) surface by doping', Chemical Physics Letters, 492(1), pp. 115-118. doi: 10.1016/j.cplett.2010.04.035