Density Functional Theory Study of Aluminum Ion Batteries Based on AlF₄ Clusters Using AIN as Cathode Material

The application of aluminum ion batteries is limited by the cathode material and its ability to accommodate AlCl 4 clusters. Here, we propose an AlN monolayer as cathode material to achieve reversible intercalation of AlF 4 clusters using the density function theory calculation, improving the performance of aluminum ion batteries. The theoretical specific capacity of the AlN monolayer to accommodate AlF 4 clusters is 144.87 mAh g –1, which is 1.38 times higher than that of AlCl 4 . Compared to graphite intercalation compounds, the 300.93% reduction in formation energy and 26.25%–29.15% reduction in intercalant gallery height of AlN–AlF 4 intercalation compounds ensured the stability of the charging and discharging process.