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

  • Andrew M. Ritzmann (a1), Johannes M. Dieterich (a2) and Emily A. Carter (a3)

Abstract

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.

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Copyright

Corresponding author

Address all correspondence to Emily A. Carter at eac@princeton.edu

References

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

  • Andrew M. Ritzmann (a1), Johannes M. Dieterich (a2) and Emily A. Carter (a3)

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