Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2016Permanent link to this record
http://hdl.handle.net/10754/621558
Metadata
Show full item recordAbstract
© 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.Citation
Akande SO, Boulfrad S, Schwingenschlögl U (2016) Intrinsic defect processes and O migration in PrBa(Co/Fe)2O5.5. J Mater Chem A 4: 3560–3564. Available: http://dx.doi.org/10.1039/c5ta06858d.Sponsors
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).Publisher
Royal Society of Chemistry (RSC)Journal
J. Mater. Chem. Aae974a485f413a2113503eed53cd6c53
10.1039/c5ta06858d