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

Omotayo Akande Salawu; Samir Boulfrad; Udo Schwingenschlögl

doi:10.1039/c5ta06858d

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

Omotayo Akande Salawu, Samir Boulfrad, Udo Schwingenschlögl

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

9 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 language	English (US)
Pages (from-to)	3560-3564
Number of pages	5
Journal	J. Mater. Chem. A
Volume	4
Issue number	9
DOIs	https://doi.org/10.1039/c5ta06858d
State	Published - 2016

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

abstract = "{\textcopyright} 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.",

author = "Salawu, {Omotayo Akande} and Samir Boulfrad and Udo Schwingenschl{\"o}gl",

note = "KAUST 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).",

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T1 - Intrinsic defect processes and O migration in PrBa(Co/Fe)2O5.5

AU - Salawu, Omotayo Akande

AU - Boulfrad, Samir

AU - Schwingenschlögl, Udo

N1 - KAUST 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).

PY - 2016

Y1 - 2016

N2 - © 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.

AB - © 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.

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DO - 10.1039/c5ta06858d

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JO - J. Mater. Chem. A

JF - J. Mater. Chem. A

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ER -

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

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