Suppressing the shuttle effect in lithium‐sulphur batteries by defective single‐walled ZnO nanotube: A DFT study

Abstract

AbstractLithium‐sulphur batteries are regarded as one of the most potential energy storage systems with high energy density. However, the shuttle effect still limits the development of lithium‐sulphur batteries. The single‐walled zinc oxide nanotube is a one‐dimensional material that can be used as the anchoring material of lithium‐sulphur batteries. In this work, the anchoring performance of pristine single‐walled zinc oxide nanotube and defective single‐walled zinc oxide nanotube to polysulfides were studied by density functional theory, including adsorption energy, charge transfer, the highest occupied molecular orbital, and the lowest unoccupied molecular orbital levels. The results show that a single‐walled zinc oxide nanotube with three oxygen vacancies has the strongest adsorption ability and the highest conductivity. Our work provides a theoretical basis for single‐walled zinc oxide nanotubes to adsorb polysulfides. Single‐walled zinc oxide nanotubes can be used as a potential anchoring material to modify the cathode and separator to improve the cycle stability of lithium‐sulphur batteries.