Density functional theory investigation of the electronic structure and defect chemistry of Sr1−x K x FeO3

Solid oxide fuel cells (SOFCs) efficiently generate electricity, but high operating temperatures (T op > 800 °C) limit their utility. Reducing T op requires mixed ion–electron conducting (MIEC) cathode materials. Density functional theory is used here to investigate the role of potassium substitu...

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Bibliographic Details
Published in:MRS communications 2016-09, Vol.6 (3), p.145-150
Main Authors: Ritzmann, Andrew M., Dieterich, Johannes M., Carter, Emily A.
Format: Article
Language:English
Subjects:
Functional Oxides Research Letter
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Summary:Solid oxide fuel cells (SOFCs) efficiently generate electricity, but high operating temperatures (T op > 800 °C) limit their utility. Reducing T op requires mixed ion–electron conducting (MIEC) cathode materials. Density functional theory is used here to investigate the role of potassium substitutions in the MIEC material Sr1−x K x FeO3 (SKFO). We predict that such substitutions are endothermic. SrFeO3 and SKFO have nearly identical metallic electronic structures. Oxygen vacancy formation energies decrease by ~0.2 eV when x K increases from 0 to 0.0625. SKFO is a promising SOFC MIEC cathode material; however, further experimental investigations must assess its long-term stability at the desired operating temperatures.
ISSN:2159-6859
2159-6867
DOI:10.1557/mrc.2016.23