Computational Study on the Solubility of Lithium Salts Formed on Lithium Ion Battery Negative Electrode in Organic Solvents
Computational Study on the Solubility of Lithium Salts Formed on Lithium Ion Battery Negative Electrode in Organic Solvents
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DOI：
10.1021/jp100013h
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发表时间：
2010-04
影响因子：
3.7
通讯作者：
K. Tasaki;S. Harris
中科院分区：
文献类型：
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作者：
K. Tasaki;S. Harris
通过原子计算机模拟研究了锂离子电池阳极表面固体电解质界面（SEI）膜中锂盐在有机溶剂中的溶解度。所述盐包括氧化锂（Li2O）、碳酸锂（Li2CO3）、草酸锂（[LiCO2]2）、氟化锂（LiF）、氢氧化锂（LiOH）、甲醇锂（LiOCH3）、碳酸甲酯锂（LiOCO2CH3）、碳酸乙酯锂（LiOCO2C2H5）和乙二醇双碳酸二锂（（[CH2OCO2Li]2：LiEDC））。有机溶剂为碳酸二甲酯（DMC）和碳酸亚乙酯（EC）。力场中的原子电荷已被安装到从密度泛函理论计算获得的静电势为每种盐。从计算机模拟计算的盐在DMC中的溶解热的范围从一般有机盐的放热到无机盐的吸热热，其顺序为LiEDC < LiOCO2CH3 < LiOH < LiOCO2C2H5 < LiOCH3 < LiF.
The solubility of lithium salts, found in solid-electrolyte interface (SEI) films on the anode surface in lithium ion battery cells, has been examined in organic solvents through atomistic computer simulations. The salts included lithium oxide (Li2O), lithium carbonate (Li2CO3), lithium oxalate ([LiCO2]2), lithium fluoride (LiF), lithium hydroxide (LiOH), lithium methoxide (LiOCH3), lithium methyl carbonate (LiOCO2CH3), lithium ethyl carbonate (LiOCO2C2H5), and dilithium ethylene glycol dicarbonate (([CH2OCO2Li]2: LiEDC). The organic solvents were dimethyl carbonate (DMC) and ethylene carbonate (EC). The atomic charges in the force field have been fitted to the electrostatic potential obtained from density functional theory calculations for each salt. The heat of dissolution in DMC for the salts calculated from computer simulations ranged from exothermic heats for the organic salts in general to endothermic heats for the inorganic salts in the order of LiEDC < LiOCO2CH3 < LiOH < LiOCO2C2H5 < LiOCH3 < LiF ...