First-Principles Selection of Solute Elements for Er-Stabilized Bi2O3 Oxide-Ion Conductor with Improved Long-Term Stability at Moderate Temperatures
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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DOI：
10.1021/acs.chemmater.7b00846
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发表时间：
2017-04-25
影响因子：
8.6
通讯作者：
Tanaka, Isao
中科院分区：
文献类型：
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作者：
Shitara, Kazuki;Moriasa, Takafumi;Tanaka, Isao
高质量的氧化物离子导体对于清洁能源应用至关重要。稀土稳定的三氧化二铋，δ-Bi 2 O3，在高温下表现出比常用的ZrO 2或CeO 2基电解质大得多的氧化物离子电导率，但在类似于773 K的中等温度下退火时，它遭受严重的电导率下降，这是许多应用的目标温度。在这里，我们证明了一组新的溶质元素δ-Bi 2 O3可以显着提高长期稳定性在773 K纯氧化物离子电导率为0.035 S/cm在773 K在退火100小时期间保持不变，这是五倍以上的最知名的固态氧化物材料长期退火后。对于材料设计，我们使用基于第一原理计算的理论方法探索一系列化学空间。阴离子亚晶格的有序-无序转变温度、氧离子扩散系数和溶液自由能被用作描述符。实验验证了设计概念。
Quality oxide-ion conductors are essential for clean energy applications. Rare-earth-stabilized bismuth sesquioxide, delta-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 similar to 773 K, which is the target temperature for many applications. Here, we demonstrate that a novel set of solute elements for delta-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.