In the current study, we offer our first-principles calculations on monolayer VS₂ as hosting material of cathode for Li-S battery. The results show that the Li₂S_n molecules are captured by VS₂ with an appropriate adsorption energy ranging from 1.13 eV to 4.44 eV, indicating that VS₂ can trap LiPSs stably and effectively through van der Waals and charge transfer mechanisms, which could suppress the shuttle effect. The diffusion of Li atom on VS₂ shows a small barrier energy of 0.25 eV. Therefore, VS₂ might be a promising anchoring material for Li-S batteries.

中文翻译：

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金属VS ₂单层作为锂硫电池的锚固材料

在当前的研究中，我们提供关于单层VS ₂作为Li-S电池正极材料的第一原理计算。结果表明，VS ₂可以捕获Li ₂ S _n分子，其吸附能在1.13 eV至4.44 eV范围内，表明VS ₂可以通过范德华力和电荷转移机制稳定有效地捕获LiPS。穿梭效果。Li原子在VS ₂上的扩散显示出0.25 eV的小势垒能。因此，VS ₂可能是有希望的Li-S电池锚固材料。