Ab Initio DFT+U analysis of oxygen vacancy formation and migration in La1-xSrxFeO3-δ (x = 0, 0.25, 0.50)

Andrew M. Ritzmann, Ana B. Muñoz-García, Michele Pavone, John A. Keith, Emily A. Carter

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Incorporating mixed oxygen-ion-electron conducting (MIEC) cathode materials is a promising strategy to make intermediate-temperature solid oxide fuel cells (IT-SOFCs) viable; however, a lack of fundamental understanding of oxygen transport in these materials limits their development. Density functional theory plus U (DFT+U) calculations are used to investigate how the Sr concentration affects the processes that govern oxygen ion transport in La 1-xSrxFeO3-δ (LSF, x = 0, 0.25, and 0.50). Specifically, we show that oxygen vacancies compensate holes introduced by Sr and that this compensation facilitates oxygen vacancy formation in LSF. We also find that oxygen migration in LaFeO3 is accompanied by electron transfer in the opposite direction. Our results explicitly identify and clarify the role of electron-deficient substitutions in promoting oxygen diffusion in LSF. This atomic level insight is important for enabling rational design of iron-based SOFC cathode materials.

Original languageEnglish (US)
Pages (from-to)3011-3019
Number of pages9
JournalChemistry of Materials
Issue number15
StatePublished - Aug 13 2013

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry


  • LaSrFeO
  • oxygen migration
  • oxygen vacancies
  • solid-oxide fuel cells


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