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Strain Effects on Defect Chemistry in Epitaxial Perovskite Thin Films for Solid Oxide Fuel Cells

机译:应变对固体氧化物燃料电池外延钙钛矿薄膜中化学缺陷的影响

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The efficiency of solid oxide fuel cells depends strongly on the oxygen reduction reaction (ORR) rate on the cathode. Recent studies have suggested that large enhancements in defect thermokinetics and catalytic rates may be possible through use of epitaxially strained materials. Using ab-initio methods to simulate defect energetics under epitaxial strain, we quantify the effects of strain on oxygen stoichiometry in La_(1-x)Sr_xCoO_(3-δ) (x=0.125) thin-films. We find at most a 2-3 fold increase in the vacancy concentration (at near 1000K) compared to bulk LSC over the range of strains from -2% (compressive) to about 4% (tensile). The results of this study suggest that epitaxial strain alone has a relatively weak effect of LSC oxygen vacancy concentration under SOFC conditions.
机译:固体氧化物燃料电池的效率在很大程度上取决于阴极上的氧还原反应(ORR)速率。最近的研究表明,通过使用外延应变材料,可以大幅提高缺陷热动力学和催化速率。使用从头开始的方法来模拟外延应变下的缺陷能量,我们量化了应变对La_(1-x)Sr_xCoO_(3-δ)(x = 0.125)薄膜中氧化学计量的影响。我们发现,在从-2%(压缩)到约4%(拉伸)的菌株范围内,与散装LSC相比,空位浓度最多增加2-3倍(在1000K附近)。这项研究的结果表明,单独的外延应变在SOFC条件下对LSC氧空位浓度的影响相对较弱。

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