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Although the rechargeable lithium–sulfur battery system has attracted significant attention due to its high theoretical specific energy, its implementation has been impeded by multiple challenges, especially the dissolution of intermediate lithium polysulfide (Li₂S_n) species into the electrolyte. Introducing anchoring materials, which can induce strong binding interaction with Li₂S_n species, has been demonstrated as an effective way to overcome this problem and achieve long-term cycling stability and high-rate performance. The interaction between Li₂S_n species and anchoring materials should be studied at the atomic level in order to understand the mechanism behind the anchoring effect and to identify ideal anchoring materials to further improve the performance of Li–S batteries. Using first-principles approach with van der Waals interaction included, we systematically investigate the adsorption of Li₂S_n species on …