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Material Discovery and Design Principles for Stable, High Activity Perovskite Cathodes for Solid Oxide Fuel Cells
Advanced Energy Materials ( IF 27.8 ) Pub Date : 2018-01-11 , DOI: 10.1002/aenm.201702708
Ryan Jacobs 1 , Tam Mayeshiba 1 , John Booske 2 , Dane Morgan 1
Affiliation  

Critical to the development of improved solid oxide fuel cell (SOFC) technology are novel compounds with high oxygen reduction reaction (ORR) catalytic activity and robust stability under cathode operating conditions. Approximately 2145 distinct perovskite compositions are screened for potential use as high activity, stable SOFC cathodes, and it is verified that the screening methodology qualitatively reproduces the experimental activity, stability, and conduction properties of well‐studied cathode materials. The calculated oxygen pband center is used as a first principle‐based descriptor of the surface exchange coefficient (k*), which in turn correlates with cathode ORR activity. Convex hull analysis is used under operating conditions in the presence of oxygen, hydrogen, and water vapor to determine thermodynamic stability. This search has yielded 52 potential cathode materials with good predicted stability in typical SOFC operating conditions and predicted k* on par with leading ORR perovskite catalysts. The established trends in predicted k* and stability are used to suggest methods of improving the performance of known promising compounds. The material design strategies and new materials discovered in the computational search help enable the development of high activity, stable compounds for use in future solid oxide fuel cells and related applications.

中文翻译:

用于固体氧化物燃料电池的稳定,高活性钙钛矿阴极的材料发现和设计原理

改进的固体氧化物燃料电池(SOFC)技术的发展至关重要的是具有高氧还原反应(ORR)催化活性和在阴极工作条件下稳定的稳定性的新型化合物。筛选了大约2145种不同的钙钛矿成分,以潜在地用作高活性,稳定的SOFC阴极,并证实了筛选方法从质上重现了经过充分研究的阴极材料的实验活性,稳定性和导电性能。计算出的氧p -带中心被用作表面交换系数(的基于第一原理的描述符K *),这又与阴极ORR活性相关。在氧气,氢气和水蒸气存在的条件下,使用凸包分析来确定热力学稳定性。这项研究已经获得了52种潜在的阴极材料,这些材料在典型的SOFC操作条件下具有良好的预测稳定性,并且与领先的ORR钙钛矿催化剂具有相同的k *预测值。预测的k *和稳定性的确定趋势被用来建议改善已知有前途化合物性能的方法。在计算搜索中发现的材料设计策略和新材料有助于实现高活性,稳定的化合物的开发,以用于未来的固体氧化物燃料电池和相关应用。
更新日期:2018-01-11
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