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 AlCl₄ clusters. Here, we propose an AlN monolayer as cathode material to achieve reversible intercalation of AlF₄ clusters using the density function theory calculation, improving the performance of aluminum ion batteries. The theoretical specific capacity of the AlN monolayer to accommodate AlF₄ clusters is 144.87 mAh g^–1, which is 1.38 times higher than that of AlCl₄. Compared to graphite intercalation compounds, the 300.93% reduction in formation energy and 26.25%–29.15% reduction in intercalant gallery height of AlN–AlF₄ intercalation compounds ensured the stability of the charging and discharging process.