The buckled Bismuthene (b-Bi) has attracted the researchers owing to its exceptional properties. The first-principles calculations were utilized to investigate application of b-Bi in lithium-, sodium- and potassium-ion batteries. The respective values of adsorption energies of Li, Na and K atoms were found as −2.70 eV, −2.94 eV and −3.45 eV for b-Bi which point to good stability in the lithiation, sodiation and potassiation processes. The fully lithiated, sodiated and potassiated structures exhibited theoretical capacity of 2276 mAh g⁻¹, 2149 mAh g⁻¹, and 1896 mAh g⁻¹ for Li, Na and K respectively which are higher than that of commercially available graphite anode. The value of diffusion barrier calculated using CI-NEB is reasonably lower than that of contemporary materials. Our findings such as storage capacity, low open circuit voltage (OCV) and diffusion energies are better than the commonly studied 2D materials which makes b-Bi a favorable candidate as an anode material for said rechargeable batteries.

弯曲的铋（b-Bi）因其优异的性能而吸引了研究人员。利用第一性原理计算来研究b-Bi在锂离子，钠离子和钾离子电池中的应用。发现对于b-Bi，Li，Na和K原子的吸附能分别为-2.70 eV，-2.94 eV和-3.45 eV，这表明其在锂化，碱化和钾化过程中具有良好的稳定性。的完全锂化，sodiated和potassiated结构表现出2276毫安克理论容量^-1，2149毫安克^-1，和1896毫安克^-1Li，Na和K的含量分别高于市售石墨阳极。使用CI-NEB计算的扩散势垒值比现代材料低。我们的发现，例如存储容量，低开路电压（OCV）和扩散能，比通常研究的2D材料要好，这使b-Bi成为上述可再充电电池的阳极材料的有利候选者。