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arXiv · 2203.06808

Ultra-High Lithium Storage Capacity of Al2C Monolayer under Restricted Multilayered Growth Mechanism

Ning Lu·Kai Wang·Jiaxin Jiang·Hongyan Guo·Gui Zhong Zuo·Zhiwen Zhuo·Xiaojun Wu·Xiao Cheng Zeng
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Abstract

Designing anode materials with high lithium specific capacity is crucial to the development of high energy-density lithium ion batteries. Herein, a distinctive lithium growth mechanism, namely, the restricted multilayered growth for lithium, and a strategy for lithium storage are proposed to achieve the balance between the ultra-high specific capacity and the need to avert uncontrolled dendritic growth of lithium. In particular, based on first-principles computation, we show that the Al2C monolayer with planar tetracoordinate carbon structure can be an ideal platform for realizing the restricted multilayered growth mechanism as a 2D anode material. Furthermore, the Al2C monolayer exhibits ultra-high specific capacity of lithium of 4059 mAh/g, yet with a low dif-fusion barrier of 0.039-0.17 eV as well as low open circuit voltage in the range of 0.002-0.34 V. These novel properties endow the Al2C monolayer a promising anode material for future lithium ion batteries. Our study offers a new way to design promising 2D anode materials with high specific capacity, fast lithium-ion diffusion, and safe lithium storage mechanism.

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Ning Lu, Kai Wang, Jiaxin Jiang, Hongyan Guo, Gui Zhong Zuo, Zhiwen Zhuo, Xiaojun Wu, Xiao Cheng Zeng. 2022-03-14. Ultra-High Lithium Storage Capacity of Al2C Monolayer under Restricted Multilayered Growth Mechanism. https://doi.org/10.1021/acsami.2c07980

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