Relative Stability of Near-Surface Oxygen Vacancies at the CeO2 (111) Surface upon Zirconium Doping

Guadalupe S. Otero, Pablo G. Lustemberg, Fernando Prado & M. Veronica Ganduglia-Pirovano
The effects of Zr doping on the stability of the CeO2(111) surface as a function of the dopant concentration and distribution, as well as on the relative stability of surface and subsurface oxygen vacancies, were studied by means of density functional theory (DFT+U) calculations. For a given Zr content, the more stable structures do not correspond to those configurations with Zr located in the topmost O-Ce-O trilayer (TL1), but in inner layers, and the stability...
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