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- W2061796237 abstract "We use ab initio density functional theory + U calculations to characterize the oxide ion diffusion process in bulk Sr2Fe1.5Mo0.5O(6-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 O(2-) 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." @default.
- W2061796237 created "2016-06-24" @default.
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- W2061796237 date "2013-01-01" @default.
- W2061796237 modified "2023-10-18" @default.
- W2061796237 title "Oxide ion transport in Sr2Fe1.5Mo0.5O6−δ, a mixed ion-electron conductor: new insights from first principles modeling" @default.
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- W2061796237 doi "https://doi.org/10.1039/c3cp50995h" @default.
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