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Structure and polarization near the Li+ ion in ethylene and propylene carbonates
The Journal of Chemical Physics ( IF 4.4 ) Pub Date : 2017-07-19 , DOI: 10.1063/1.4992788
Travis P. Pollard 1 , Thomas L. Beck 1, 2
Affiliation  

Research on fundamental interactions in Li-ion batteries is accelerating due to the importance of developing batteries with enhanced energy and power densities while maintaining safety. Improving electrode materials and controlling the formation of the solid electrolyte interphase during the first battery charge have been the main focus areas for research. Ion-solvent interactions in the electrolyte are also of great importance in tuning solvation and transport properties, however. Here we present ab initio density functional theory simulations of a Li+ ion in ethylene and propylene carbonates. The aim is to obtain a detailed analysis of local solvation structure and solvent polarization near the ion and in the bulk. The results indicate the significance of molecular polarization for developing accurate solvation models. The simulations illustrate the substantial differences between ion solvation in water and in organic materials.

中文翻译:

碳酸亚乙酯和碳酸亚丙酯中Li +离子附近的结构和极化

由于开发具有增强的能量和功率密度并同时保持安全性的电池的重要性,加速了对锂离子电池基本相互作用的研究。在第一次电池充电期间,改进电极材料和控制固体电解质中间相的形成已成为研究的主要领域。然而,电解质中的离子-溶剂相互作用在调节溶剂化和传输性能方面也非常重要。在这里,我们介绍Li +的从头算密度函数理论模拟碳酸亚乙酯和碳酸亚丙酯中的离子。目的是获得离子附近和本体中局部溶剂化结构和溶剂极化的详细分析。结果表明分子极化对于建立精确的溶剂化模型的重要性。这些模拟说明了离子在水中和有机材料中的溶剂化之间的显着差异。
更新日期:2017-11-01
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