Charge Transport over the Defective CeO2(111) Surface

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First-principles calculations have been performed to explore the charge transport process over defective CeO2(111). Charge transport can proceed either by direct migration of the oxygen anion (i.e., vacancy diffusion) or by a polaron-hopping-assisted mechanism. On the basis of DFT+U calculations, we found that the latter process is significantly more favorable than the former. The overall barrier for charge transport involving polaron migration, followed by oxygen diffusion, is determined by the barrier for polaron hopping, which amounts to 0.18 eV. This computed value is in good agreement with the experimental barrier for ceria with a low defect density. We have shown by a careful analysis of the magnetization density, the density of states, and the reaction pathway trajectory that this process is phonon induced. Our results provide valuable insights into carrier drift processes over defective metal oxide surfaces.

Originele taal-2Engels
Pagina's (van-tot)5652-5658
Aantal pagina's7
TijdschriftChemistry of Materials
Volume28
Nummer van het tijdschrift16
DOI's
StatusGepubliceerd - 23 aug 2016

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