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Revealing the Correlation of OER with Magnetism: A New Descriptor of Curie/Neel Temperature for Magnetic Electrocatalysts
Advanced Science ( IF 14.3 ) Pub Date : 2021-07-05 , DOI: 10.1002/advs.202101000 Xiaoning Li 1 , Ying Bai 1 , Zhenxiang Cheng 2
Advanced Science ( IF 14.3 ) Pub Date : 2021-07-05 , DOI: 10.1002/advs.202101000 Xiaoning Li 1 , Ying Bai 1 , Zhenxiang Cheng 2
Affiliation
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Developing accurate descriptors for oxygen evolution reaction (OER) is of great significance yet challenging, which roots in and also boosts the understanding of its intrinsic mechanisms. Despite various descriptors are reported, it still has limitations in the facile prediction, given that complicated analytical techniques as well as time-consuming modeling and calculations are indispensable. In the present work, strong correlation of magnetic property with OER performance is revealed by in-depth investigations on the crystal and electronic structures. A facile descriptor of Curie/Neel temperature (TC/N) is developed for La2−xSrxCo2O6−δ perovskite oxides, based on the inference that both magnetism and OER are rooted in the electron exchange interaction. Specifically, both the TC/N and OER activity are proportional to the degree of p-d orbital hybridization, which increases with enlarged bond angle of Co─O─Co and/or increased oxidation of Co. This finding reveals that TC/N from magnetic characterizations is an effective descriptor in designing novel OER electrocatalysts, and interdisciplinary researches are advantageous for revealing the controversial mechanisms of OER process.
中文翻译：
揭示 OER 与磁性的相关性：磁性电催化剂居里/尼尔温度的新描述
为析氧反应 (OER) 开发准确的描述符具有重要意义且具有挑战性，这源于并促进了对其内在机制的理解。尽管报告了各种描述符，但鉴于复杂的分析技术以及耗时的建模和计算是必不可少的，它在轻松预测方面仍然存在局限性。在目前的工作中，通过对晶体和电子结构的深入研究，揭示了磁性与 OER 性能的强相关性。为 La 2− x Sr x Co 2 O 6− δ开发了居里/尼尔温度 ( T C/N )的简易描述符钙钛矿氧化物，基于磁性和 OER 都植根于电子交换相互作用的推论。具体而言，T C/N和 OER 活性均与 pd 轨道杂化程度成正比，随着 Co─O─Co 键角的增大和/或 Co 氧化的增加而增加。 这一发现表明T C/N从磁性表征是设计新型 OER 电催化剂的有效描述子，跨学科研究有利于揭示 OER 过程有争议的机制。
更新日期：2021-09-09
中文翻译：
揭示 OER 与磁性的相关性：磁性电催化剂居里/尼尔温度的新描述
为析氧反应 (OER) 开发准确的描述符具有重要意义且具有挑战性，这源于并促进了对其内在机制的理解。尽管报告了各种描述符，但鉴于复杂的分析技术以及耗时的建模和计算是必不可少的，它在轻松预测方面仍然存在局限性。在目前的工作中，通过对晶体和电子结构的深入研究，揭示了磁性与 OER 性能的强相关性。为 La 2− x Sr x Co 2 O 6− δ开发了居里/尼尔温度 ( T C/N )的简易描述符钙钛矿氧化物，基于磁性和 OER 都植根于电子交换相互作用的推论。具体而言，T C/N和 OER 活性均与 pd 轨道杂化程度成正比，随着 Co─O─Co 键角的增大和/或 Co 氧化的增加而增加。 这一发现表明T C/N从磁性表征是设计新型 OER 电催化剂的有效描述子，跨学科研究有利于揭示 OER 过程有争议的机制。
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