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| Autores principales: | , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| Materias: | |
| Acceso en línea: | https://arxiv.org/abs/2411.00536 |
| Etiquetas: |
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- 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.