Journal of Synthetic Crystals, Volume. 52, Issue 8, 1451(2023)
First-Principles Study on Nb2N as Anode Material for Magnesium and Aluminum Ion Batteries
The development of high-performance two-dimensional anode materials is the key to the application of rechargeable ion batteries. Based on first-principles calculations, the interaction of Mg and Al ions with two-dimensional Nb2N was systematically studied in this work, including its geometric configuration, electronic structure, ion diffusion characteristics, open-circuit voltage, and theoretical capacity. Both Mg and Al ions can be adsorbed on two-dimensional Nb2N, and the adsorption energy is negative, indicating that metal ions have strong binding effect with two-dimensional Nb2N, which is conducive to the application in rechargeable ion batteries. The metallic properties of two-dimensional Nb2N ensure that the ion batteries maintain good conductivity. The diffusion barrier of the two ions is less than 0.2 eV, indicating that they have good charge and discharge rates. In addition, both magnesium ion and aluminum ion batteries have relatively low open-circuit voltage and high theoretical capacity. These results show that two-dimensional Nb2N is suitable for the use of magnesium ion and aluminum ion batteries as high-performance anode materials.
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ZHANG Wanhe, HU Jianying, ZHOU Tao, LYU Yiting, WANG Keliang. First-Principles Study on Nb2N as Anode Material for Magnesium and Aluminum Ion Batteries[J]. Journal of Synthetic Crystals, 2023, 52(8): 1451
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Received: Mar. 10, 2023
Accepted: --
Published Online: Oct. 28, 2023
The Author Email: Wanhe ZHANG (WanheZhang1024@163.com)
CSTR:32186.14.