Abstract Solving the shuttle effect caused by lithium polysulfide (LPS) dissolution is important in lithium−sulfur batteries. The anchoring of LPSs to carbon combined with sulfur is a method of suppressing the shuttle effect. This first-principles study is the first to report that amorphous carbon offers the best ability to anchor LPSs. The adsorption energies of LPSs on amorphous carbon are at least six times higher than those on graphene and at least two times higher than those on pyridinic-N doped graphene. The LPSs adsorbed on amorphous carbon undergo significant molecular distortion and/or partial dissociation due to the S-to-C electron transfer of 1.2−1.8 e per molecule, as well as the formation of strong bonds between both the Li and S atoms and the sp- and sp2-site C atoms. We propose an amorphous carbon−graphite hybrid anchoring material, because amorphous carbon can strongly capture LPSs and graphite can act as an electron channel.

中文翻译：

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无定形碳对锂硫电池的极强锂多硫化物锚固作用

摘要 在锂硫电池中，解决多硫化锂（LPS）溶解引起的穿梭效应非常重要。将 LPS 锚定到与硫结合的碳上是一种抑制穿梭效应的方法。这项第一性原理研究首次报道了无定形碳提供了锚定 LPS 的最佳能力。LPSs在无定形碳上的吸附能至少是石墨烯的六倍，是吡啶-N掺杂石墨烯的至少两倍。由于每分子 1.2-1.8 e 的 S-to-C 电子转移，以及 Li 和 S 原子与碳原子之间形成强键，吸附在无定形碳上的 LPSs 发生显着的分子变形和/或部分解离。 sp-和sp2-位C原子。我们提出了一种无定形碳-石墨混合锚定材料，