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

被引：58

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

共 31 条

[1] AMORILLI C, 1997, J PHYS CHEM B, V101, P1051
[2] [Anonymous], 2017, J MOL STRUCT, DOI DOI 10.1016/J.MOLSTRUC.2017.03.014
[3] Barone V, 1998, J COMPUT CHEM, V19, P404, DOI 10.1002/(SICI)1096-987X(199803)19:4<404::AID-JCC3>3.0.CO
[4] 2-W
[5] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652
[6] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR
BECKE, AD
[J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100
[7] Possible redox shuttle additives for chemical overcharge and overdischarge protection for lithium-ion batteries
Buhrmester, C
Moshurchak, L
Wang, RCL
Dahn, JR
[J]. JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2006, 153 (02) : A288 - A294
[8] Studies of aromatic redox shuttle additives for LiFePO4-based Li-ion cells
Buhrmester, C
Chen, J
Moshurchak, L
Jiang, JW
Wang, RL
Dahn, JR
[J]. JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2005, 152 (12) : A2390 - A2399
[9] Solvent-induced effects:: Self-association of positively charged π systems
Buisine, Eric
de Villiers, Katherine
Egan, Timothy J.
Biot, Christophe
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (37) : 12122 - 12128
[10] Bifunctional electrolyte additive for lithium-ion batteries
Chen, Zonghai
Amine, K.
[J]. ELECTROCHEMISTRY COMMUNICATIONS, 2007, 9 (04) : 703 - 707

← 1 2 3 4 →