| 引用本文格式: Tang Yu-Jiao,Tian Dong-Xu,Yan Xi-Qiang. COF-42：An ideal Anchoring Material for Lithium-Sulfur Batteries [J]. J. At. Mol. Phys., 2021, 38: 016001 (in Chinese) [唐钰茭,田东旭,燕希强. COF-42: 一种理想的锂硫电池锚定材料 [J]. 原子与分子物理学报, 2021, 38: 016001] |
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| COF-42: 一种理想的锂硫电池锚定材料 |
| COF-42：An ideal Anchoring Material for Lithium-Sulfur Batteries |
| 摘要点击 176 全文点击 19 投稿时间：2019-04-12 修订日期：2019-05-17 |
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| DOI编号
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| 中文关键词
穿梭效应，共价有机框架材料，COF-42，密度泛函，锂硫电池 |
| 英文关键词
the shuttle effect, Covalent Organic Frameworks, COF-42, DFT, Lithium-Sulfur batteries |
| 基金项目
中央高校基本科研业务费专项资金 |
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| 中文摘要
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| 寻找理想的锚定材料抑制穿梭效应是锂硫电池面临的重要问题之一。本文采用密度泛函方法，研究了四种共价有机框架COFs材料（COF-1，CTF-1，COF-LZU1和COF-42）和硫锂化合物（Li2Sn）的作用机理。通过分析吸附构型、吸附能、电子密度差分以及态密度等性质，发现COFs材料与硫锂化合物的化学吸附作用主要源于COFs表面极性N和O原子与Li之间的静电作用力。在COF-42/Li2Sn吸附构型中，N和O原子与Li之间形成双重类离子键；电子密度差分和Bader电荷差分表明，与其他COFs材料相比，Li2Sn和COF-42之间电荷转量最多，因此，COF-42具有最强的锚定作用。比较Li2Sn和COF-42以及常用电解质分子1，3-二氧戊环（DOL）和二甲氧基乙烷（DME）的吸附能，证明COF-42可以抑制电解质分子的溶剂化作用；COF-42与COF-1，CTF-1和COF-LZU1相比较，具有良好导电性。因此，COF-42可能是一种理想的锂硫电池锚定材料。 |
| 英文摘要
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| Interaction mechanism between four kinds COFs materials and Li2Sn was studied by DFT. The chemical adsorption interaction between COFs and Li2Sn was studied by analyzing the adsorption structures, binding energies, charge density difference and density of states. The anchoring strength was determined by the electrostatic interaction. For COF-42/Li2Sn complex, two Li atoms tend to directly bind to multiple N and O atoms and afford strong Li-N/O ionic bond interaction. Charge density difference and Bader charge difference indicate that the amount of charge transfer between Li2S and COF-42 is significantly greater than those of COF-1, CTF-1 and COF-LZU1. The binding energies of Li2Sn adsorbed on COF-42 exceed that of DOL or DME electrolyte, indicating that COF-42 can resist the solvation effect and alleviate the shuttle of Li2Sn. Therefore，COF-42 possibly is an ideal anchoring materials for Li2Sn. |
