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First-Principles Selection of Solute Elements for Er-Stabilized Bi2O3 Oxide-Ion Conductor with Improved Long-Term Stability at Moderate Temperatures

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Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan
Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587, Japan
§ Center for Materials Research by Information Integration, National Institute for Materials Science, Tsukuba, 305-0047, Japan
JST PRESTO, Kawaguchi, Saitama 332-0012, Japan
School of Information Science & Technology, East China Normal University, Shanghai 200241, China
*E-mail: [email protected] (K. Shitara).
*E-mail: [email protected] (I. Tanaka).
Cite this: Chem. Mater. 2017, 29, 8, 3763–3768
Publication Date (Web):March 29, 2017
Copyright © 2017 American Chemical Society

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    Abstract Image

    Quality oxide-ion conductors are essential for clean-energy applications. Rare-earth-stabilized bismuth sesquioxide, δ-Bi2O3, exhibits a much greater oxide-ion conductivity at high temperatures than commonly used ZrO2- or CeO2-based electrolytes, but it suffers from serious conductivity degradation while annealing at moderate temperatures of ∼773 K, which is the target temperature for many applications. Here, we demonstrate that a novel set of solute elements for δ-Bi2O3 can significantly enhance the long-term stability at 773 K. A pure oxide-ion conductivity of 0.035 S/cm at 773 K remains unchanged during annealing for 100 h, which is five times greater than the best known solid-state oxide materials after long-term annealing. For materials design, we explore a range of chemical spaces using theoretical methods based on first-principles calculations. The order–disorder transition temperature of the anion sublattice, oxygen-ion diffusivity, and solution free energy are used as descriptors. The design concept is verified experimentally.

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.chemmater.7b00846.

    • Additional texts and three figures related to experimental results of Bi2O3 samples and structures for first-principles calculations (PDF)

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