锌离子电池正极材料的高通量筛选研究

High-Throughput Screening of Cathode Materials for Zinc-Ion Batteries

采用高通量筛选结合第一性原理计算,开展锌离子电池正极材料的结构与性能研究.结果表明,引入金属离子能够有效降低锌离子在材料中的扩散能垒,从而提高材料性能,其中铝离子的引入表现出最佳的诱导效应.通过差分电荷密度分析,发现锌离子向宿主材料转移电荷,并且在引入金属离子的体系中,锌离子电荷转移的变化可以有效减弱锌离子和宿主材料之间的静电相互作用并增加放电容量.最终,确定了含铝离子的AlVO_(4)为性能最优的正极材料.

The high-throughput screening combined with first-principles calculations was used to study the structure and performance of zinc-ion batteries cathode materials.The results show that the introduction of metal ions can effectively reduce the diffusion energy barrier of zinc ions in the materials,thereby improving the performance of the materials,and the introduction of aluminum ions shows the best induction effect.Through differential charge density analysis,it was found that zinc ions transfer charges to the host materials,and in the system where metal ions were introduced,the change of zinc ion charge transfer can effectively weaken the electrostatic interaction between zinc ions and host materials and increase the discharge capacity.Ultimately,AlVO_(4) including aluminum ion was identified as the cathode material with the best performance.