© 2016 The Royal Society of Chemistry. New mixed ion-electron conductors are desired to lower the operating temperature of solid oxide fuel cells. The O Frenkel energy and migration of O ions in PrBa(Co/Fe)2O5.5 are studied for this purpose by density functional theory. The electronic structure and charge redistribution during defect formation are analyzed. We demonstrate that Co → Fe substitution strongly affects the formation of defects and consequently the O migration. The low O Frenkel energy points to a high concentration of O vacancies. The migration of the O ions shows a distinct anisotropy.
Bibliographical noteKAUST Repository Item: Exported on 2020-10-01
Acknowledgements: Fruitful discussions with S. Skinner and E. Traversa are gratefully acknowledged. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).