含酯硫醚基团的固体聚合物电解质结构信息和改性设计的密度泛函理论研究

IF 2.6 4区 化学 Q3 ELECTROCHEMISTRY Journal of Solid State Electrochemistry Pub Date : 2024-07-31 DOI:10.1007/s10008-024-06025-y
Zirun Wang, Jie Ren, Yuehua Zhao, Ying Lin, Ruobing Lang, Xiumei Pan
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引用次数: 0

摘要

聚(乙二醇二甲基丙烯酸酯-1,2-乙二硫醇)(P(EDGMA-EDT))和聚(乙二醇二甲基丙烯酸酯-3,6-二氧-1,8-辛二硫醇)(P(EDGMA-DODT))是实验合成的优良固体聚合物电解质。通过密度泛函理论研究了 P(EDGMA-EDT)-LiTFSI 和 P(EDGMA-DODT)-LiTFSI 的配位结构、氧化还原性质和改性设计。红外光谱的理论模拟和配位结构信息表明,P(EDGMA-EDT) 中的酯羰基和 P(EDGMA-DODT) 中的酯羰基和醚氧与 Li+ 离子相互作用。这两种电解质中的 Li+ 离子配位数分别为 4 和 5;聚合物中的硫醚和酯基分别是它们的氧化还原活性位点。改性砜氧化物 P(EDGMA-EDT)2-SO2 和 P(EDGMA-DODT)2-SO2 不仅保持了还原稳定性,还大大提高了氧化电位。LiPF6、LiDFBOP 和 LiBF3Cl 是砜基聚合物的良好候选材料。取电子基团(- 4Br、- 4Cl、- 4F、- NO2 和 - CN)的取代可以提高 P(EDGMA-EDT)的氧化电位,但对 P(EDGMA-DODT)的氧化电位影响不大,而且会降低这两种聚合物的还原稳定性。这些发现为含有酯基和硫醚的固体电解质的配位结构和分子设计提供了理论指导。
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Density functional theory study on structure information and modification design of solid polymer electrolytes containing ester-thioether groups

Poly (ethylene glycol dimethacrylate-1,2-ethanedithiol) (P(EDGMA-EDT)) and poly (ethylene glycol dimethacrylate-3,6-dioxy-1,8-octanedithiol) (P(EDGMA-DODT)) are excellent solid polymer electrolytes synthesized experimentally. The coordination structure, redox properties, and modification design of P(EDGMA-EDT)-LiTFSI and P(EDGMA-DODT)-LiTFSI are investigated by density functional theory. The theoretical simulation of infrared spectra and the coordination structure information show that the ester carbonyl group in P(EDGMA-EDT) and the ester carbonyl group and ether oxygen in P(EDGMA-DODT) interact with Li+ ions. Li+ ion coordination numbers in these two electrolytes are 4 and 5; thioether and ester groups in polymers are their redox active sites, respectively. Modified sulfone oxide P(EDGMA-EDT)2-SO2 and P(EDGMA-DODT)2-SO2 cannot only maintain the reduction stability but also greatly improve the oxidation potential. LiPF6, LiDFBOP, and LiBF3Cl are good candidates for sulfone-based polymers. The electron-withdrawing groups (− 4Br, − 4Cl, − 4F, − NO2, and − CN) substitution can improve the oxidation potential of P(EDGMA-EDT) but have little effect on the oxidation potential of P(EDGMA-DODT) and reduce the reduction stability of both polymers. These findings provide theoretical guidance for the coordination structure as well as the molecular design of solid electrolytes containing ester groups and thioether.

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来源期刊
CiteScore
4.80
自引率
4.00%
发文量
227
审稿时长
4.1 months
期刊介绍: The Journal of Solid State Electrochemistry is devoted to all aspects of solid-state chemistry and solid-state physics in electrochemistry. The Journal of Solid State Electrochemistry publishes papers on all aspects of electrochemistry of solid compounds, including experimental and theoretical, basic and applied work. It equally publishes papers on the thermodynamics and kinetics of electrochemical reactions if at least one actively participating phase is solid. Also of interest are articles on the transport of ions and electrons in solids whenever these processes are relevant to electrochemical reactions and on the use of solid-state electrochemical reactions in the analysis of solids and their surfaces. The journal covers solid-state electrochemistry and focusses on the following fields: mechanisms of solid-state electrochemical reactions, semiconductor electrochemistry, electrochemical batteries, accumulators and fuel cells, electrochemical mineral leaching, galvanic metal plating, electrochemical potential memory devices, solid-state electrochemical sensors, ion and electron transport in solid materials and polymers, electrocatalysis, photoelectrochemistry, corrosion of solid materials, solid-state electroanalysis, electrochemical machining of materials, electrochromism and electrochromic devices, new electrochemical solid-state synthesis. The Journal of Solid State Electrochemistry makes the professional in research and industry aware of this swift progress and its importance for future developments and success in the above-mentioned fields.
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