纳米管
材料科学
锌
密度泛函理论
锂(药物)
氧化物
分离器(采油)
纳米技术
吸附
碳纳米管
化学工程
化学
物理化学
计算化学
冶金
内分泌学
工程类
物理
热力学
医学
作者
Jiaxuan Zou,Yongan Cao,Biao Zhang,Wenju Wang
摘要
Abstract Lithium‐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.
科研通智能强力驱动
Strongly Powered by AbleSci AI