Oxide ion transport in Sr2Fe1.5Mo0.5O 6-δ, a mixed ion-electron conductor: New insights from first principles modeling

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

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49 Scopus citations


We use ab initio density functional theory + U calculations to characterize the oxide ion diffusion process in bulk Sr2Fe1.5Mo 0.5O6-δ (SFMO) by analyzing the formation and migration of oxygen vacancies. We show that SFMO's remarkable ionic conductivity arises from its intrinsic content of oxygen vacancies and a predicted very low migration barrier of such vacancies. Theoretical analysis of the electronic structure reveals a crucial role played by strongly hybridized Fe 3d/O 2p states to achieve the attendant mixed ion-electron conductor character so important for intermediate temperature fuel cell operation. We predict a next-nearest-neighbor-type migration pathway for the O2- ion should dominate. The low energy barrier of this pathway is mainly related to electrostatic interactions with homogeneously distributed Mo in the SFMO sublattice. We identify the reasons why Fe-rich perovskites, with the key addition of a certain concentration of Mo, produce excellent electronic and ionic transport properties so crucial for efficient operation of intermediate temperature solid oxide fuel cells.

Original languageEnglish (US)
Pages (from-to)6250-6259
Number of pages10
JournalPhysical Chemistry Chemical Physics
Issue number17
StatePublished - May 7 2013

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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