We apply the state-of-the-art many-body dispersion (MBD) method to study the anchoring behavior in lithium-sulfur (Li–S) batteries, which is closely related to the notorious “shuttle effect”. Based on the experimental results of metal sulfides (FeS and SnS₂), we find that the MBD method gives a more accurate prediction of anchoring mechanism compared with other van der Waals (vdW) inclusive methods. We systematically investigate the anchoring mechanism of two prototypal anchoring materials—Ti₂CF₂ and doped-graphene systems. The many-body effect is found to play an important role on the reduction of anchoring behaviors, especially when the systems have large polarization and the vdW interactions predominate the anchoring behavior. Our work deepens the fundamental understanding of the anchoring mechanism, and provides a more accurate criterion for screening anchoring materials for suppressing the shuttle effect.

我们使用最新的多体分散（MBD）方法来研究锂硫（Li–S）电池的锚固行为，这与臭名昭著的“穿梭效应”密切相关。根据金属硫化物（FeS和SnS ₂）的实验结果，我们发现与其他范德华（vdW）包含方法相比，MBD方法能够更准确地预测锚固机理。我们系统地研究了两种原型锚固材料Ti ₂ CF ₂的锚固机理。和掺杂石墨烯系统。发现多体效应在减少锚固行为方面起着重要作用，尤其是在系统极化较大且vdW相互作用占主导的情况下。我们的工作加深了对锚固机制的基本了解，并为筛选锚固材料以抑制穿梭效应提供了更准确的标准。