Lithium-ion batteries (LIBs) are the most used systems for storing energy, however finding appropriate negative electrodes is a key factor for developing new LIBs with better performances. Based on first principle calculations, we suggest a two dimensional material, honeycomb boron antimony (h-BSb), as a high quality anode material for LIBs. The strong interaction between Li-ions and the h-BSb mono-layer suggests that lithium atoms do not prefer clustering during the lithiation process. Our results showed that the h-BSb mono-layer has undergone a semiconductor-to-metal transition upon lithiation starting from the first adsorbed Li-ion. The relatively high ionic conductivity and low barrier energy 0.42 eV of Li-ion on the h-BSb mono-layer suggest the suitability of this compound for an efficient charge/discharge process. Also, we obtained a specific capacity up to 404.4 mAhg⁻¹ for Li-ions, which is higher than that of the graphite anode. All these characteristics suggest that the h-BSb mono-layer is a promising anode material for the next generation of LIBs.

锂离子电池 (LIB) 是最常用的储能系统，但找到合适的负极是开发具有更好性能的新型 LIB 的关键因素。基于第一性原理计算，我们建议使用二维材料蜂窝硼锑（h-BSb）作为 LIB 的高质量负极材料。锂离子和 h-BSb 单层之间的强相互作用表明锂原子在锂化过程中不喜欢聚集。我们的结果表明，从第一个吸附的锂离子开始，h-BSb 单层在锂化时经历了半导体到金属的转变。h-BSb 单层上锂离子的相对较高的离子电导率和 0.42 eV 的低势垒能表明该化合物适用于有效的充电/放电过程。还，^-1为锂离子，高于石墨负极。所有这些特性表明 h-BSb 单层是下一代 LIB 的有前途的负极材料。