How does lithium salt anion affect oxidation decomposition reaction of ethylene carbonate: A density functional theory study

被引：45

作者：

Li, Tiantian ^{[1
,4
]}

Xing, Lidan ^{[1
,2
,3
]}

Li, Weishan ^{[1
,2
,3
]}

Wang, Yating ^{[1
]}

Xu, Mengqing ^{[1
,2
,3
]}

Gu, Fenglong ^{[1
,2
,3
]}

Hu, Shejun ^{[1
,2
,3
]}

机构：

[1] S China Normal Univ, Sch Chem & Environm, Guangzhou 510006, Guangdong, Peoples R China

[2] S China Normal Univ, Guangdong Higher Educ Inst, Key Lab Electrochem Technol Energy Storage & Powe, Guangzhou 510006, Guangdong, Peoples R China

[3] S China Normal Univ, Minist Educ, Engn Res Ctr Mat & Technol Electrochem Energy Sto, Guangzhou 510006, Guangdong, Peoples R China

[4] Guiyang Coll Tradit Chinese Med, Coll Pharm, Guiyang 550002, Peoples R China

来源：

JOURNAL OF POWER SOURCES | 2013年 / 244卷

基金：

中国国家自然科学基金;

关键词：

Theoretical calculation; Decomposition mechanism; Ethylene carbonate; Anions; Lithium ion battery; ION BATTERIES; PROPYLENE CARBONATE; VINYLENE CARBONATE; ELECTRODE; SURFACE; STABILITY; SOLVENT;

D O I：

10.1016/j.jpowsour.2012.12.062

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The effect of anions, PF6- and ClO4-, on the oxidation decomposition mechanism of electrolyte solvent ethylene carbonate (EC) for lithium ion battery has been investigated by using density functional theory at B3LYP/6-311++G(d) level, in both gas phase (dielectric constant epsilon = 1) and solvent (dielectric constant epsilon = 20.5). It is found that the presence of PF6- and ClO4- anions significantly reduces EC oxidation stability and changes the order of the oxidation decomposition paths. The primary oxidation decomposition products of EC, EC-PF6- and EC-ClO4- are CO2 and acetaldehyde radical. The formation of CO is highly improbable in the decomposition reaction of EC with and without PF6- or ClO4-. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：668 / 674

页数：7

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