Conduction of Li+ cations in ethylene carbonate (EC) and propylene carbonate (PC): comparative studies using density functional theory

被引：0
作者：
Mahesh Datt Bhatt
Maenghyo Cho
Kyeongjae Cho
机构：
[1] Seoul National University,WCU Multiscale Engineering Division, School of Mechanical and Aerospace Engineering
[2] University of Texas at Dallas,Department of Materials Science and Engineering and Department of physics
来源：
Journal of Solid State Electrochemistry | 2012年 / 16卷
关键词：
Propylene carbonate; Density functional theory; Lithium-ion battery; Solvation energy; Electron affinity;
D O I：
暂无
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学科分类号：
摘要：
Density functional theory is used to study the interaction of Li+ cation with ethylene carbonate (EC) and propylene carbonate (PC) comparatively, which are the most popular solvents used in lithium-ion battery composite. In our theoretical calculations, we use DFT hybrid parameter B3LYP5 with a basis set 6–31G** by means of PCGAMESS/Firefly software package. We analyze the optimized structures of EC, PC, and their clusters including lithium-ion. We then calculate solvation energy, desolvation energy, electron affinity, Gibbs free energy, heats of formation of Li+ solvated by EC and PC, and the charge on Li+. From the above analysis, we observe EC as a better solvent than PC in applications of lithium-ion batteries.
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页码：435 / 441
页数：6
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