Analysis of AlN monolayer as a prospective cathode for aluminum-ion batteries

Abstract Developing cathode materials with high specific capability and excellent electrochemical performance is crucial for the advancement of aluminum-ion batteries, which leverage the high theoretical energy density of aluminum metal anodes. In this paper, we investigated the interaction of AlCl 4 cluster and Al atom with AlN (−100) and (001) monolayer using density functional theory to assess the applicability of AlN as cathode material for aluminum-ion batteries. The results show that the AlN (001) monolayer is the most effective for adsorbing and accommodating AlCl 4 clusters. Moreover, the AlN (001) monolayer maintains metallic behavior at different concentrations of the AlCl 4 cluster, laying the foundation for its battery application. The theoretical storage capacity of the AlCl 4 cluster is 105.93 mAhg − 1 , which exceeds that of the Al/graphite battery. The formation energy of AlCl 4 -intercalated AlN compounds is −2.74 eV, and the intercalant gallery height is moderate. Furthermore, the diffusion barrier of 0.19 eV for AlCl 4 cluster between the AlN (001) monolayer provides high rate capability. The results indicate that AlN monolayer may be a potential cathode material for aluminum-ion batteries.