A First-Principles Study on the Anchoring Properties of Defective Single-Walled Carbon Nanotubes for Lithium-Sulfur Batteries

The application of lithium-sulfur (Li–S) batteries is impeded by the significant polysulfide shuttling phenomenon. Developing suitable anchoring material is an effective way to restrain this behavior. In this work, the anchoring performance of lithium polysulfide (LiPSs) on defective single-wall carbon nanotubes (DSWNT) is investigated by density functional theory. The results demonstrate that the DSWNT with three carbon vacancies (DSWNT-3) has the highest forming capacity and the strongest adsorption capacity, indicating it has the best anchoring effect of LiPSs. As the anchoring material of the cathode, DSWNT-3 has greater energy than solvent molecules to inhibit the dissolution of long-chain polysulfides. In general, DSWNT-3 demonstrates notable efficacy as an anchoring material for Li–S batteries, which establishes a theoretical foundation for exploring the anchoring characteristics of defects and their application in the cathode of Li–S batteries.