Density functional theory investigation of the electronic structure and defect chemistry of Sr1−xKxFeO3. (27th July 2016)

• Record Type: Journal Article
• Authors: Ritzmann, Andrew M.; Dieterich, Johannes M.; Carter, Emily A.
• Is Part Of: MRS communications. Volume 6:Number 3(2016:Sep.)
• Page Start: 145
• Page End: 150
• Publication Date: 2016-07-27
• Subjects: Materials -- Periodicals; 620.11
• DOI: 10.1557/mrc.2016.23
• Languages: English
• ISSNs: 2159-6859

Abstract

Abstract: 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.