Abstract The shuttle effect caused by polysufides dissolution and diffusion in electrolyte solutions severely hinders the practical application of Li S batteries. To overcome this problem for achieving long cycle life and high rate performance, anchoring materials are highly desirable. In this work, for the first time, we explore the anchoring behaviors of polysulfides on C3B and C3N monolayers with reference to pristine graphene by using density functional theory computations. The complicated anchoring mechanisms are further explored by analyzing the competition between van der Waals, electrostatic, and chemical interactions. Our results suggest that C3B monolayer shows the best anchoring performance for lithium polysulfides due to the strong chemical interaction induced by charge transfer while C3N monolayer has relative weak anchoring effect due to the electrostatic interaction. Based on the enhanced conductivity, strong anchoring ability, and improved rate capability, C3B monolayer shows the promise as an anchoring material for lithium-sulfur batteries.

中文翻译：

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C 3 B单层作为锂硫电池的锚固材料

摘要 多硫化物在电解液中溶解和扩散引起的穿梭效应严重阻碍了锂硫电池的实际应用。为了克服这个问题以实现长循环寿命和高倍率性能，非常需要锚定材料。在这项工作中，我们首次使用密度泛函理论计算，参考原始石墨烯，探索了多硫化物在 C3B 和 C3N 单层上的锚定行为。通过分析范德华力、静电和化学相互作用之间的竞争，进一步探索了复杂的锚定机制。我们的结果表明，由于电荷转移引起的强化学相互作用，C3B 单层对多硫化锂表现出最好的锚定性能，而 C3N 单层由于静电相互作用而具有相对较弱的锚定效果。基于增强的导电性、强大的锚定能力和提高的倍率能力，C3B单层显示出作为锂硫电池锚定材料的前景。