Density functional theory investigation of the electronic structure and defect chemistry of Sr1-xKxFeO3


Solid oxide fuel cells (SOFCs) efficiently generate electricity, but high operating temperatures (Top < 800 °C) limit their utility. Reducing Top 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-xKxFeO3 (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 xK 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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We thank Michele Pavone, Ana Belen Muñoz-García, and John Keith for helpful discussions in the course of this study. We thank Nari Baughman for help in revising this Communication. HeteroFoaM, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under the award DE-SC0001061 provided funding for this work. The simulations carried out in this work were performed on computational resources supported by the Princeton Institute for Computational Science and Engineering (PICSciE) and the Office of Information Technology’s High Performance Computing Center at Princeton University.

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Correspondence to Emily A. Carter.

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Density functional theory investigation of the electronic structure and defect chemistry of Sr1-xKxFeO3

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Ritzmann, A.M., Dieterich, J.M. & Carter, E.A. Density functional theory investigation of the electronic structure and defect chemistry of Sr1-xKxFeO3. MRS Communications 6, 145–150 (2016).

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