Density functional theory investigation of the electronic structure and defect chemistry of Sr1-xK xFeO3

Andrew M. Ritzmann, Johannes M. Dieterich, Emily A. Carter

Research output: Contribution to journalArticle

3 Scopus citations

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-xK xFeO3 (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.

Original languageEnglish (US)
Pages (from-to)145-150
Number of pages6
JournalMRS Communications
Volume6
Issue number3
DOIs
StatePublished - Sep 1 2016

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

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