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

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 cluster a...

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Bibliographic Details
Published in:Nanotechnology 2023-10, Vol.34 (43), p.435702
Main Authors: He, Shanshan, Li, LeiLei, Qiao, Yanping, Liu, Xiaojie, He, Shan, Li, Qiuhong, Guo, Donghui
Format: Article
Language:English
Subjects:
AlCl
aluminum nitride
aluminum-ion batteries
cluster
density functional theory
diffusion energy barrier
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Summary: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 cluster and Al atom with AlN (-100) and (001) monolayer using density functional theory (DFT) 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 clusters. Moreover, the AlN (001) monolayer maintains metallic behavior at different concentrations of the AlCl cluster, laying the foundation for its battery application. The theoretical storage capacity of the AlCl cluster is 105.93 mAhg , which exceeds that of the Al/graphite battery. The formation energy of AlCl -intercalated AlN compounds is -2.74 eV, and the intercalant gallery height is moderate. Furthermore, the diffusion barrier of 0.19 eV for AlCl 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.
ISSN:0957-4484
1361-6528
DOI:10.1088/1361-6528/aceafe