中国科学院胡勇胜团队联合哈佛大学等多所国外顶尖高校研究团队，提出了一种钠离子电池使用层状氧化物材料的合理设计方法。相关研究成果发表于2020年11月6日的国际顶尖学术期刊《科学》。

钠离子电池由于采用天然丰富的钠元素，在电网规模的储能中得到了广泛的关注。这种电池的性能受到现有电极材料的限制，特别是对于钠离子层状氧化物，激发研究人员对高成分多样性的探索。掌握组分如何决定结构化学性质对电化学性能具有决定性作用，但该预测非常具有挑战性，尤其是对于复杂组分。

在该方法中引入了主导层状材料关键相互反应的“阳离子势”，从而使预测堆积结构成为可能。同时通过合理设计和制备性能优良的层状电极材料验证了该方法。

由于堆积结构决定了功能特性，因此该方法为碱金属层状氧化物的设计提供了解决方案。

附：英文原文

Title: Rational design of layered oxide materials for sodium-ion batteries

Author: Chenglong Zhao, Qidi Wang, Zhenpeng Yao, Jianlin Wang, Benjamín Sánchez-Lengeling, Feixiang Ding, Xingguo Qi, Yaxiang Lu, Xuedong Bai, Baohua Li, Hong Li, Alán Aspuru-Guzik, Xuejie Huang, Claude Delmas, Marnix Wagemaker, Liquan Chen, Yong-Sheng Hu

Issue&Volume: 2020/11/06

Abstract: Sodium-ion batteries have captured widespread attention for grid-scale energy storage owing to the natural abundance of sodium. The performance of such batteries is limited by available electrode materials, especially for sodium-ion layered oxides, motivating the exploration of high compositional diversity. How the composition determines the structural chemistry is decisive for the electrochemical performance but very challenging to predict, especially for complex compositions. We introduce the “cationic potential” that captures the key interactions of layered materials and makes it possible to predict the stacking structures. This is demonstrated through the rational design and preparation of layered electrode materials with improved performance. As the stacking structure determines the functional properties, this methodology offers a solution toward the design of alkali metal layered oxides.

DOI: 10.1126/science.aay9972

Source: https://science.sciencemag.org/content/370/6517/708