Over the past few years, two-dimensional materials using as electrode of metal-ion batteries have attracted extensive attentions due to its excellent performance. Very recently, a novel monolayer (ML) SiS₂ with hexa-coordinated atomic conformation has been proposed. In this work, the capability of ML SiS₂ used as anode for Li, Na, and K-ions batteries has been comprehensive appraised via first-principles calculations. Our finding shown that the whole adsorption system is stable, and after adsorbing Li, Na and K atoms, the ML SiS₂ changes from semiconductivity to metallicity. In particular, Li, Na, and K-ions prefer disperse along the path I in ML SiS₂ and the corresponding migration barrier height are 0.210, 0.130 and 0.076 eV, respectively. Consequently, ML SiS₂ exhibits high rate performance. Besides, the maximum storage capacity of ML SiS₂ used as Li, Na, and K-ion batteries anode material are 581.280, 435.960 and 435.960 mAh/g, and the nominal open-circuit voltages for Li, Na, and K-ion batteries are 0.460, 0.380 and 0.620 V, respectively. These prominent properties indicate that ML SiS₂ is an auspicious metal-ion anode material.

近年来，用作金属离子电池电极的二维材料因其优异的性能而受到广泛关注。最近，已经提出了一种具有六配位原子构象的新型单层 (ML) SiS _{2 。}在这项工作中，通过第一性原理计算，全面评估了 ML SiS ₂用作锂、钠和钾离子电池负极的能力。我们的发现表明，整个吸附体系是稳定的，在吸附Li、Na和K原子后，ML SiS ₂由半导体性转变为金属性。特别是，Li、Na 和 K 离子更喜欢在 ML SiS _{2中沿路径 I 分散}相应的迁移势垒高度分别为 0.210、0.130 和 0.076 eV。因此，ML SiS ₂表现出高倍率性能。此外，作为锂、钠和钾离子电池负极材料的ML SiS _{2的最大存储容量}分别为581.280、435.960和435.960 mAh/g，以及锂、钠和钾离子电池的标称开路电压分别为 0.460、0.380 和 0.620 V。这些突出的性质表明ML SiS ₂是一种吉祥金属离子负极材料。