Two-dimensional MnBX monolayer as promising anode with record-high capacity and fast diffusion for Na-ion battery

Yue Kuai; Changcheng Chen; Pengfei Lu

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arXiv · 2411.00536

Two-dimensional MnBX monolayer as promising anode with record-high capacity and fast diffusion for Na-ion battery

Yue Kuai·Changcheng Chen·Pengfei Lu

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Abstract

Based on the group structure search method of first principles, MnB, MnB2, and MnB6 monolayer two-dimensional systems were designed and their structure, stability, electronic properties, as well as performance as anodes for sodium-ion batteries were examined. The findings indicate that the MnB, MnB2, and MnB6 monolayer two-dimensional systems possess high thermal stability, mechanical stability, dynamic stability, and distinctive metallic properties. When utilized in sodium-ion batteries, these MnB, MnB2, and MnB6 monolayers demonstrate high storage capacity, low diffusion barriers, and moderate open-circuit voltage. Due to its unique structure, the MnB monolayer presents a negative Poisson's ratio and a very low diffusion barrier. The theoretical capacitance of the MnB2 monolayer, when acting as an anode for sodium-ion batteries, exceeds that of the MnB and MnB6 monolayers. The research results reveal that boron-rich two-dimensional electrode materials pave a new way for energy applications. Particularly, MnB2 and MnB6 monolayer two-dimensional systems, as anode materials, incorporate the advantages of both planar and corrugated monolayer structures.

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Yue Kuai, Changcheng Chen, Pengfei Lu. 2024-11-01. Two-dimensional MnBX monolayer as promising anode with record-high capacity and fast diffusion for Na-ion battery. https://arxiv.org/abs/2411.00536

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