氮化铝阴极中的四氯化铝簇插层:铝离子电池的探索与分析

Shanshan He, Leilei Li, Yijin Wu, Shan He, Donghui Guo
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摘要

当氯铝酸盐(AlCl4-)用作电解质时,氮化铝(AlN)有望成为铝离子电池的阴极材料。然而,目前还缺乏对 AlCl4 和氮化铝阴极材料之间电荷转移和簇间插层机理的研究。本文采用第一性原理计算来研究 AlCl4 在 AlN 阴极中的插层机理。通过计算插入单个 AlCl4 簇的第 1-5 阶段 AlN-AlCl4 插层化合物的形成能,我们发现第 4 阶段插层化合物的结构表现出最高的稳定性,这表明当簇开始插层时,必须从形成第 4 阶段插层化合物开始。在充电过程的后续阶段(第 1 和第 2 阶段),有四个插入簇的稳定结构表现出两个特点:立簇和卧簇共存,以及两个立簇以倒置双叠构型插入,这在保持结构稳定性的同时进一步提高了空间利用率。此外,我们还推断在充放电过程中会出现混合阶段的插层化合物共存现象。更重要的是,AlN-AlCl4 插层化合物中 AlCl4 的扩散阻力会随着级数的减少而降低,从而确保电池的速率性能。因此,我们希望我们的研究能有助于理解 AlCl4 在铝离子电池 AlN 正极材料中的插层机理,为相关实验工作提供指导。
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Cluster intercalation of aluminum tetrachloride in AlN cathode: Exploration and analysis of aluminum ion batteries
When chloroaluminate (AlCl4−) serves as the electrolyte, aluminum nitride (AlN) has shown promise as a cathode material in aluminum ion batteries. However, there is currently a lack of research on the mechanisms of charge transfer and cluster intercalation between AlCl4 and AlN cathode materials. Herein, first-principles calculations are employed to investigate the intercalation mechanism of AlCl4 within the AlN cathode. By calculating the formation energies of stage-1–5 AlN–AlCl4 intercalation compounds with the insertion of individual AlCl4 cluster, we found that the structure of the stage-4 intercalation compounds exhibits the highest stability, suggesting that when the clusters begin to intercalate, it is important to start with the formation of the stage-4 intercalation compounds. In the subsequent phases of the charging process (stages 1 and 2), the stabilized structure with four inserted clusters demonstrates two characteristics: the coexistence of standing and lying clusters and the insertion of two standing clusters in an upside-down doubly stacked configuration, which further improve the spatial utilization while maintaining the structural stability. In addition, we infer that a phenomenon of coexisting intercalation compounds with mixed stages will occur in the course of the charging and discharging processes. More importantly, the diffusion barrier of AlCl4 in AlN–AlCl4 intercalation compounds decreases with the reduction of stage number, ensuring the rate performance of batteries. Therefore, we expect that our work will contribute to comprehend the intercalation mechanism of AlCl4 into the AlN cathode materials of aluminum ion batteries, providing guidance for related experimental work.
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