In recent years, lithium–sulphur batteries have received great attention due to their high theoretical specific capacity. In the exploration of improving battery performance, developing suitable anchoring materials is one of the ways to suppress the shuttle effect which is one of the main problems of lithium–sulphur batteries. In this work, we investigated the anchoring ability of MgO nanotubes (MgONT) and defective MgO nanotubes (MgONTv) to lithium polysulphides (LiPSs) by density functional theory (DFT). The defect formation energy, the HOMO and LUMO of the defective MgONT, the energy difference (ΔE), and the adsorption energy were calculated. The optimized structures of LiPSs adsorbed on the MgONT and MgONTv were also obtained. The calculation results show that MgONTv1 has a strong adsorption effect on LiPSs, and its adsorption energy ranges from −1.78 to −4.51 eV. The adsorption of LiPSs narrows the bandgap of MgONTv. In other words, the conductivity of MgONTv is better than the pristine one. Our study demonstrates that MgONTv has more robust adsorption performance for LiPSs, which is an effective addictive material for the cathode of lithium–sulphur batteries. It can provide a theoretical basis for exploring the application of new one-dimensional anchoring materials in the cathode of lithium–sulphur batteries.

中文翻译：

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探索有缺陷的 MgO 纳米管在锂硫电池中的锚定性能：密度泛函理论 (DFT) 研究

近年来，锂硫电池因其较高的理论比容量而备受关注。在探索提高电池性能的过程中，开发合适的锚定材料是抑制穿梭效应的方法之一，穿梭效应是锂硫电池的主要问题之一。在这项工作中，我们通过密度泛函理论 (DFT) 研究了 MgO 纳米管 (MgONT) 和有缺陷的 MgO 纳米管 (MgONTv) 对多硫化锂 (LiPSs) 的锚定能力。计算缺陷形成能、缺陷MgONT的HOMO和LUMO、能量差（ΔE）和吸附能。还获得了吸附在 MgONT 和 MgONTv 上的 LiPS 的优化结构。计算结果表明MgONTv1对LiPSs有很强的吸附作用，其吸附能范围为-1.78至-4.51 eV。LiPSs的吸附缩小了MgONTv的带隙。换句话说，MgONTv 的电导率比原始的要好。我们的研究表明，MgONTv 对 LiPSs 具有更强大的吸附性能，LiPSs 是锂硫电池正极的有效成瘾材料。可为探索新型一维锚固材料在锂硫电池正极中的应用提供理论依据。