Wang Danhong, Yang Zhifang, Li Wenliang, Zhang Jingping
Faculty of Chemistry, National & Local United Engineering Laboratory for Power Batteries, Northeast Normal University, Changchun 130024, China.
Phys Chem Chem Phys. 2023 Sep 20;25(36):24468-24474. doi: 10.1039/d3cp01372c.
Two-dimensional (2D) materials used as anodes in metal-ion batteries have attracted increased attention due to their high specific surface area, abundant active sites and good electronic properties. Searching for 2D materials with high storage capacities and low diffusion energy barriers is one of the most effective ways to design novel anode materials. In this work, based on first-principles calculations, we design a new 2D BS monolayer with high thermodynamic and dynamic stability. The obtained BS monolayer has a high cohesive energy, ensuring the feasibility of experimental synthesis. These characteristics of the BS monolayer prompt us to explore its application as an anode material. The BS monolayer exhibits not only a metallic nature but also a low diffusion energy barrier (0.037 eV) and open-circuit voltage (0.09 V). More importantly, the BS monolayer shows a very high theoretical capacity of 1658 mA h g as an anode material for sodium-ion batteries, which is comparable to other similar or common 2D materials. All of these intriguing properties make the BS monolayer a promising 2D anode material for sodium-ion batteries.
二维（2D）材料用作金属离子电池的阳极，因其高比表面积、丰富的活性位点和良好的电子性能而受到越来越多的关注。寻找具有高存储容量和低扩散能垒的二维材料是设计新型阳极材料的最有效方法之一。在这项工作中，基于第一性原理计算，我们设计了一种具有高热力学和动力学稳定性的新型二维BS单层。所获得的BS单层具有高内聚能，确保了实验合成的可行性。BS单层的这些特性促使我们探索其作为阳极材料的应用。BS单层不仅具有金属性质，而且具有低扩散能垒（0.037 eV）和开路电压（0.09 V）。更重要的是，作为钠离子电池的阳极材料，BS单层显示出非常高的理论容量，为1658 mA h g，这与其他类似或常见的二维材料相当。所有这些引人入胜的特性使BS单层成为一种有前途的钠离子电池二维阳极材料。
