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

被引：45

作者：

Bhatt, Mahesh Datt ^{[1
]}

Cho, Maenghyo ^{[1
]}

Cho, Kyeongjae ^{[1
,2
,3
]}

机构：

[1] Seoul Natl Univ, Sch Mech & Aerosp Engn, WCU Multiscale Engn Div, Seoul 151742, South Korea

[2] Univ Texas Dallas, Dept Mat Sci & Engn, Richardson, TX 75080 USA

[3] Univ Texas Dallas, Dept Phys, Richardson, TX 75080 USA

来源：

JOURNAL OF SOLID STATE ELECTROCHEMISTRY | 2012年 / 16卷 / 02期

关键词：

Propylene carbonate; Density functional theory; Lithium-ion battery; Solvation energy; Electron affinity; ORGANIC ELECTROLYTE-SOLUTIONS; LITHIUM-ION BATTERIES; VINYLENE CARBONATE; SOLVATION; GRAPHITE; DECOMPOSITIONS; PERFORMANCE; MECHANISMS; ENERGIES; ANODE;

D O I：

10.1007/s10008-011-1350-7

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

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.

引用

页码：435 / 441

页数：7

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