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Issue 9, 2016
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Intrinsic defect processes and O migration in PrBa(Co/Fe)2O5.5

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Abstract

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.

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

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Article information


Submitted
30 Aug 2015
Accepted
21 Jan 2016
First published
10 Feb 2016

J. Mater. Chem. A, 2016,4, 3560-3564
Article type
Paper

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

S. O. Akande, S. Boulfrad and U. Schwingenschlögl, J. Mater. Chem. A, 2016, 4, 3560
DOI: 10.1039/C5TA06858D

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