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.