Understanding the characteristics of high-voltage additives in Li-ion batteries: Solvent effects

被引：59

作者：

Han, Young-Kyu ^{[1
]}

Jung, Jaehoon ^{[1
]}

Yu, Sunghoon ^{[2
]}

Lee, Hochun ^{[3
]}

机构：

[1] LG Chem Ltd, Corp R&D, Taejon 305380, South Korea

[2] LG Chem Ltd, Battery R&D, Taejon 305380, South Korea

[3] Kumoh Natl Inst Technol, Dept Appl Chem, Cumi 730701, Kyeongbuk, Taiwan

来源：

JOURNAL OF POWER SOURCES | 2009年 / 187卷 / 02期

关键词：

Lithium-ion battery; Overcharge protection; Electrolyte additive; Density functional theory; Oxidation potential; Ionization potential; REDOX SHUTTLE ADDITIVES; OVERCHARGE PROTECTION AGENT; ELECTROLYTE ADDITIVES; OXIDATION POTENTIALS; CYCLOHEXYL BENZENE; ENERGIES; ACCURATE; BIPHENYL;

D O I：

10.1016/j.jpowsour.2008.10.137

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：

Calculations are made of the ionization potential (IP) and the oxidation potential (E-ox) values of 108 organic molecules that are potential electrolyte additives for the overcharge protection of lithium-ion batteries (LIBs). The calculated E-ox values are in close agreement with the experimental ones, where the root-mean-square deviation is 0.08 V and the maximum deviation is 0.15 V. The molecules exhibiting high E-ox (>4.5V) show one of the following two features: (1) IP > 7.70 eV or (2) IP < 7.70 eV with a relatively large molecule size. Consideration of bulk solvent effects, in particular the electrostatic attraction between solute and solvent, is crucial in determining E-ox. Considering its accuracy and reliability, the density functional calculation is recommended as a useful tool for screening electrolyte additives for LIBs. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：581 / 585

页数：5

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