标题： 二维MnBX单层作为具有最高容量和快速扩散的钠离子电池有前途的负极材料 显示英文标题

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

摘要： 基于第一性原理的群结构搜索方法，设计了MnB、MnB2和MnB6单层二维系统，并对其结构、稳定性、电子特性以及作为钠离子电池负极的性能进行了研究。 研究结果表明，MnB、MnB2和MnB6单层二维系统具有高热稳定性、机械稳定性、动力学稳定性和独特的金属特性。 当用于钠离子电池时，这些MnB、MnB2和MnB6单层表现出高储钠容量、低扩散势垒和适中的开路电压。 由于其独特的结构，MnB单层表现出负泊松比和非常低的扩散势垒。 当作为钠离子电池负极时，MnB2单层的理论容量超过了MnB和MnB6单层。 研究成果表明，富硼的二维电极材料为能源应用开辟了新途径。 特别是，MnB2和MnB6单层二维系统作为负极材料，结合了平面和波纹单层结构的优势。 显示英文摘要

摘要： 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.