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对离子电池电解质的热衰老过程的光谱见解

Ziyi Wang¹, Yulai Wei¹, Pinyi Wang¹

¹State Key Laboratory of Power Transmission Equipment Technology, and National Innovation Center for Industry-Education Integration of Energy Storage Technology, Chongqing University, Chongqing, China.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

|February 28, 2025

概括

离子电池电解质的热老化导致六酸 (LiPF) 分解为光多酸 (PFPA). 更高的衰老强度与增加的PFPA度相关,影响电池性能.

科学领域:

电化学电化学电化学
材料科学材料科学材料科学
频谱学是一种光谱学.

背景情况:

离子电池对于储能至关重要.
了解热老化下的电解质降解对于电池安全和寿命至关重要.
六酸 (LiPF) 是离子电池中常见的电解质盐.

研究的目的:

为了研究含有LiPF的碳酸盐基电解质的热老化过程.
为了确定负责在老化过程中观察到的光的化学物种.
阐明LiPF₆分解的机制及其与光的关系.

主要方法:

拉曼光谱和光光谱被用来分析电解质样本.
使用Ab Initio分子动力学 (AIMD) 模拟来建模LiPF分解.
进行密度函数理论 (DFT) 计算,分析分解产品的电子结构和光特性.

主要成果:

拉曼光谱表明LiPF₆分解产品表现出显著的光.
光强度与热衰老的严重程度正相关.
AIMD证实LiPF₆在高温下分解并聚合成多酸 (PFPA).
在DFT的计算中,PFPA被确定为光源,源于π电子和氧单对过渡.

结论:

基于LiPF的电解质的热老化导致光PFPA的形成.
PFPA的形成和度与热老化强度直接相关.
这项研究提供了对老离子电池电解质中的光的机制性理解.

关键词:

一开始的分子动力学.密度函数理论密度函数理论电解质是一种电解质.光光谱学是一种光谱学.离子电池是一种离子电池.拉曼光谱法拉曼光谱法

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