Rational design of layered oxide materials for sodium-ion batteries

Chenglong Zhao (1, 2) , Qidi Wang (3, 4) , Zhenpeng Yao (5) , Jianling Wang (6) , Benjamín Sánchez-Lengeling (5) , Feixiang Ding (1, 2) , Xingguo Qi (1, 2) , Yaxiang Lu (1, 2) , Xuedong Bai (6) , Baohua Li (3) , Hong Li (1, 2) , Alan Aspuru-Guzik (5, 7) , Xuejie Huang (1, 2) , Claude Delmas (8) , Marnix Wagemaker (9) , Liquan Chen (1) , Yong-Sheng Hu (1, 2, 10)

1 Beijing Key Laboratory for New Energy Materials and Devices
2 Center of Materials Science and Optoelectronics Engineering
3 Shenzhen Key Laboratory on Power Battery Safety and Shenzhen Geim Graphene Center
4 School of Materials Science and Engineering
5 Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA 02138
6 State Key Laboratory for Surface Physics
7 Department of Chemistry and Department of Computer Science
8 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
9 RST - Department of Radiation Science and Technology [Delft]
10 Yangtze River Delta Physics Research Center

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.

Domaines: Matériaux

Chenglong Zhao, Qidi Wang, Zhenpeng Yao, Jianling Wang, Benjamín Sánchez-Lengeling, et al.. Rational design of layered oxide materials for sodium-ion batteries. Science, 2020, 370 (6517), pp.708-711. ⟨10.1126/science.aay9972⟩. ⟨hal-02992595⟩