Liu Chenfan, Zhang Yu, Cheng Huanhuan, Cai Xuanxuan, Jia Dianzeng, Lin He
State Key Laboratory of Chemistry and Utilization of Carbon Based Energy Resources, College of Chemistry, Xinjiang University, Urumqi, Xinjiang, 830017, P. R. China.
Small. 2023 Sep;19(39):e2301870. doi: 10.1002/smll.202301870. Epub 2023 May 26.
Aqueous zinc ion batteries (AZIBs) have attracted attention as a promising candidate for secondary battery energy storage due to their safety and environmental benefits. However, the vanadium-based cathode material NH V O has the problem of structural instability. In this paper, it is found by density functional theory calculation that excessive NH located in the interlayer will repel the Zn during the process of Zn insertion. This results in the distortion of the layered structure, further affects the diffusion of Zn and reduces the reaction kinetics. Therefore, part of the NH is removed by heat treatment. In addition, the introduction of Al into the material by hydrothermal method is able to further enhance its zinc storage properties. This dual-engineering strategy shows excellent electrochemical performance (578.2 mAh g at 0.2 A g ). This study provides valuable insights for the development of high performance AZIBs cathode materials.
水系锌离子电池（AZIBs）因其安全和环境效益，作为二次电池储能的一个有前景的候选者而受到关注。然而，钒基正极材料NHV O存在结构不稳定的问题。本文通过密度泛函理论计算发现，层间过量的NH在锌嵌入过程中会排斥Zn。这导致层状结构变形，进一步影响Zn的扩散并降低反应动力学。因此，通过热处理去除部分NH。此外，通过水热法将Al引入材料能够进一步增强其储锌性能。这种双工程策略显示出优异的电化学性能（在0.2 A g时为578.2 mAh g）。该研究为高性能AZIBs正极材料的开发提供了有价值的见解。
