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

Salawu Omotayo Akande; Samir Boulfrad; Udo Schwingenschlögl

doi:10.1039/c5ta06858d

Intrinsic defect processes and O migration in PrBa(Co/Fe)₂O_5.5

Salawu Omotayo Akande, Samir Boulfrad, Udo Schwingenschlögl^*

^*Corresponding author for this work

King Abdullah University of Science and Technology

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

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)₂O_5.5 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 language	English
Pages (from-to)	3560-3564
Number of pages	5
Journal	Journal of Materials Chemistry A
Volume	4
Issue number	9
DOIs	https://doi.org/10.1039/c5ta06858d
Publication status	Published - 2016
Externally published	Yes

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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.",

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AU - Boulfrad, Samir

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N2 - 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.

AB - 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.

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Intrinsic defect processes and O migration in PrBa(Co/Fe)₂O_5.5

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