Solvation Structure around Li+ Ions in Organic Carbonate Electrolytes: Spacer-Free Thin Cell IR Spectroscopy,Analytical Chemistry

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Solvation Structure around Li+ Ions in Organic Carbonate Electrolytes: Spacer-Free Thin Cell IR Spectroscopy
Analytical Chemistry ( IF 6.7 ) Pub Date : 2021-09-07 , DOI: 10.1021/acs.analchem.1c02127
Chaiho Lim _{1,

2} , Joo Hyun Kim _{1,

2} , Yeongseok Chae ₃ , Kyung-Koo Lee ₄ , Kyungwon Kwak _{1,

2} , Minhaeng Cho _{1,

2}

Affiliation

Organic carbonate electrolytes are widely used materials for lithium-ion batteries. However, detailed solvation structures and solvent coordination numbers (CNs) of lithium cations in such solutions have not been accurately described nor determined yet. Because transmission-type IR spectroscopy is not of use for measuring the carbonyl stretch modes of electrolytes due to their absorption saturation problem, we here show that simple spacer-free thin cell IR spectroscopy can provide quantitative information on the number of solvating carbonate molecules around each lithium ion. We could estimate the solvent (carbonate) CNs of lithium ions in dimethyl carbonate, ethyl methyl carbonate, diethyl carbonate, propylene carbonate, and butylene carbonate over a wide range of lithium salt concentrations accurately, and they are compared with the previous results obtained with attenuated total reflection IR spectroscopy technique. We anticipate that our spacer-free thin cell approach will potentially be used to investigate the solvation dynamics, chemical exchange process, and vibrational energy transfers between solvating carbonate molecules in lithium salt electrolytes when combined with time-resolved IR spectroscopy.

中文翻译：

有机碳酸盐电解质中锂离子周围的溶剂化结构：无间隔薄电池红外光谱

有机碳酸盐电解质是锂离子电池广泛使用的材料。然而，尚未准确描述或确定此类溶液中锂阳离子的详细溶剂化结构和溶剂配位数（CN）。由于吸收饱和问题，透射型红外光谱不适用于测量电解质的羰基拉伸模式，我们在这里表明简单的无间隔薄电池红外光谱可以提供关于每个周围溶剂化碳酸盐分子数量的定量信息锂离子。我们可以在很宽的锂盐浓度范围内准确估计碳酸二甲酯、碳酸甲乙酯、碳酸二乙酯、碳酸亚丙酯和碳酸亚丁酯中锂离子的溶剂（碳酸盐）CN，并将它们与之前使用衰减全反射红外光谱技术获得的结果进行比较。我们预计，当与时间分辨红外光谱相结合时，我们的无间隔薄电池方法将有可能用于研究锂盐电解质中溶剂化碳酸盐分子之间的溶剂化动力学、化学交换过程和振动能量转移。

更新日期：2021-09-21

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