The practical implement of lithium-sulfur batteries is significantly impeded by low electronic conductivity of anchoring substrate and the shuttle effect. To address these issues, we employed density functional theory (DFT) to investigate the behavior of lithium polysulfides (LiPSs) adsorbed on PtS₂ monolayers in lithium-sulfur batteries. The results demonstrate a moderate binding strength between PtS₂ monolayers and LiPSs, effectively suppressing the shuttle effect. Furthermore, the bandgap of PtS₂ monolayers decreased remarkably during the lithiation, accompanied with semiconductor-metal transition, leading to a significant improvement in conductivity. The diffusion barriers and decomposition barrier of the adsorbed of Li₂S clusters on PtS₂ monolayer were calculated to assess the delithiation reaction kinetics. These values are comparable to those observed in other two-dimension (2D) materials, indicating the potential for rapid charge/discharge in Li-S batteries. Especially we considered the impact of strain arise from volume expansion on binding energy and diffusion processes. Our results indicate that under strain, the PtS₂ substrate can still effectively anchor LiPSs while facilitating their diffusion. Through a series of calculations, we can conclude that the PtS₂ monolayer holds promise as the anchoring material for Li–S batteries.

锚定基底的低电子电导率和穿梭效应严重阻碍了锂硫电池的实际应用。为了解决这些问题，我们采用密度泛函理论（DFT）来研究锂硫电池中吸附在PtS ₂单层上的多硫化锂（LiPS）的行为。结果表明，PtS ₂单层和LiPS之间具有中等的结合强度，有效抑制了穿梭效应。_{此外，PtS 2}单层的带隙在锂化过程中显着减小，伴随着半导体-金属转变，导致电导率显着提高。计算了PtS _{2单层上吸附的Li 2} S簇的扩散势垒和分解势垒以评估脱锂反应动力学。这些值与其他二维 (2D) 材料中观察到的值相当，表明锂硫电池具有快速充电/放电的潜力。我们特别考虑了体积膨胀引起的应变对结合能和扩散过程的影响。我们的结果表明，在应变下，PtS ₂基底仍然可以有效锚定LiPS，同时促进其扩散。通过一系列的计算，我们可以得出结论，PtS ₂单层有望作为Li-S电池的锚定材料。