锂硫电池功能化隔膜材料的设计与性能研究  

Design and performance research of functionalized separator materials for lithium-sulfur battery

作　　者：张悦悦 谭燕 刘梦思 刘莉[2] 郑艳萍 付立海 ZHANG Yue-yue;TAN Yan;LIU Meng-sil;LIU Li;ZHENG Yan-ping;FU Li-hai(School of Chemistry,Tonghua Normal University,Tonghua 134002,China;The First Middle School of Huinan,Tonghua 134002,China)

机构地区：[1]通化师范学院化学学院,吉林通化134002 [2]吉林省辉南县第一中学,吉林通化134002

出　　处：《分子科学学报》2022年第6期552-558,共7页Journal of Molecular Science

基　　金：通化师范学院大学生创新创业训练计划资助项目(s202010202084);通化师范学院非师范专业学生创新训练项目(CS2021085);吉林省教育厅科学研究项目(JJKH20200483KJ)。

摘　　要：运用密度泛函理论对修饰锂硫电池隔膜的18种杂环化合物材料进行了对比筛选.研究发现,对于多硫化物的固定,含O/S杂环属于弱固定材料,含N杂环属于中/强固定材料.综合各种因素,哒嗪成为最理想的隔膜修饰材料,对多功能隔膜修饰材料实验上的设计合成具有重要指导意义.Among the next-generation rechargeable energy storage devices, lithium-sulfur(Li-S) batteries have attracted considerable attention due to their high energy density, high specific capacity, low cost and environmental friendliness. However, the road to commercialization is still greatly restricted owing to the severe shuttle effect of soluble lithium polysulfides(LiPSs). Effectively anchoring the LiPSs from being dissolved to electrolytes is critical to enhance the electrochemical performances of Li-S batteries. Separator is an important part in Li-S battery, which has microporous to permit the free flow of lithium ions, as well as inhibiting LiPSs migration and protecting them from being destroyed. In view of this, some separators modified with certain materials, can demonstrate strong chemical interaction effects on immobilizing LiPSs, thus bringing benefits to the improved performances of Li-S batteries. We try to combine the polar interaction and the satisfactory electronic conductivity together to inhibit LiPSs dissolution and improve the cycling stability of Li-S batteries. Grafting polar molecules on the surface of the carbon material has been considered as a highly effective system. Not only the “shuttle effect” can be partially suppressed for alleviating LiPSs dissolution, but also the conductivity of the composite is enhanced. The modification of the separator may be convenient and efficient approach to trap LiPSs preventing them from shuttling between the cathode and the anode. Here, density functional theory calculations were used to develop a functionalized separator for Li-S batteries. Eighteen heterocyclic compounds(HC) were compared and screened. Meanwhile, surface functionalization of single vacancy grapheme(C) was designed to simulate the functionalized separator. The calculated results show that the O/S-containing HCs belong to weak anchoring materials, and the binding energies are-0.47 to-0.99 eV;the N-containing HCs ascribe to medium anchoring materials, and the binding energies are-0.57 t

关 键 词：锂硫电池 隔膜修饰材料 杂环化合物 多硫化物 

分 类 号：O626[理学—有机化学]