Impact of Sm<sup>3+</sup> Ions on Oxygen Vacancy Formation in Ceria Systems.

For the predicted most stable doped models, we studied and identified the most favorable sites for oxygen vacancy formation, finding that a clear trend in almost all selected Sm-doped CeO 2 (111) models: the second anionic layer of the slab model is the most preferred location for creating an oxygen defect, especially when the removed O ion is located close to the dopant(s), yielding the lowest oxygen vacancy formation energy.

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