Intrinsic defect processes and O migration in PrBa(Co/Fe)2O5.5

Omotayo Akande Salawu, Samir Boulfrad, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

© 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.
Original languageEnglish (US)
Pages (from-to)3560-3564
Number of pages5
JournalJ. Mater. Chem. A
Volume4
Issue number9
DOIs
StatePublished - 2016

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