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Computational Design and Experimental Validation of the Optimal Bimetal-Doped SrCoO3?δ Perovskite as Solid Oxide Fuel Cell Cathode
2021-06-22 14:34

澳大利亚昆士兰科技大学Aijun Du团队报道了固体氧化物燃料电池阴极最佳双金属掺杂SrCoO3δ 钙钛矿的计算设计与实验验证。相关研究成果发表在2021年6月18日出版的《美国化学会杂志》。

钴酸锶基钙钛矿(SrCoO3δ) 作为下一代固体氧化物燃料电池(SOFC)的阴极材料已被广泛研究。

该文中,研究人员在SrCoO3δ基材料设计过程中通过使用两个活性描述符,即半径和电负性,发现了氧空位(VO)的形成和迁移之间的平衡。发现这类钙钛矿的ORR活性强烈依赖于两个提出的描述符,以及Nb-或Ta掺杂的SrCoO3δ 位于预测的有希望的区域,VO形成能和离子迁移势垒值适中。然后Sc-Ta共掺杂SrCoO3δ (SSTC)和Sc–Nb共掺SrCoO3δ(SSNC) 在91种双金属掺杂的SrCoO3δ 钙钛矿中筛选出最佳的。

通过进一步的实验合成了共掺杂SSTC,证明了其具有超低的比电阻值(0.071、0.198和0.701Ω·cm2分别在550、500和450°C) 仅为SOFC阴极基准材料的三分之一。

研究结果为设计具有最佳性能的SOFC阴极开辟了一条新途径。

附:英文原文

Title: Computational Design and Experimental Validation of the Optimal Bimetal-Doped SrCoO3δ Perovskite as Solid Oxide Fuel Cell Cathode

Author: Xin Mao, Zhiheng Li, Mengran Li, Xiaoyong Xu, Cheng Yan, Zhonghua Zhu, Aijun Du

Issue&Volume: June 18, 2021

Abstract: Strontium cobaltite-based perovskites (SrCoO3δ) have been widely studied as a promising cathode for the next-generation solid-oxide fuel cell (SOFC). Here, we found a balance between oxygen vacancy (VO) formation and its migration in designing SrCoO3δ-based materials by using two activity descriptors, i.e., radius and electronegativity. The ORR activity of these types of perovskites is found to strongly rely on the two proposed descriptors, and Nb- or Ta-doped SrCoO3δ locates in the promising zone as predicted with a moderate value of both VO formation energy and ion migration barrier. Then Sc–Ta co-doped SrCoO3δ (SSTC) and Sc–Nb co-doped SrCoO3δ (SSNC) are screened out to be the best among 91 bimetal-doped SrCoO3δ perovskites. Further experiments have been carried out to synthesize the co-doped SSTC and prove ultralow area-specific resistance values (0.071, 0.198, and 0.701 Ω·cm2 at 550, 500, and 450 °C, respectively), which is only one-third of that of benchmark materials for the SOFC cathodes. Our results open a novel pathway in designing SOFC cathodes with an optimal performance.

DOI: 10.1021/jacs.1c03441

Source: https://pubs.acs.org/doi/10.1021/jacs.1c03441

 

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