共 40 条
Investigation on the thermal runaway mechanism of electrolyte in lithium-ion batteries via ReaxFF molecular dynamics
被引:2
作者:
Guo, Guanlun
[1
]
Wang, Zhaoxin
[1
]
Wu, Sheng
[2
]
Ju, Hongling
[1
]
机构:
[1] Wuhan Univ Technol, Hubei Key Lab Adv Technol Automot Components, Wuhan 430070, Peoples R China
[2] Jianghan Univ, Wuhan 430056, Peoples R China
关键词:
Lithium-ion batteries;
Organic electrolyte;
ReaxFF MD;
Thermal runaway;
Reaction pathway;
REACTIVE FORCE-FIELD;
PYROLYSIS;
CARBONATE;
SIMULATION;
ADDITIVES;
SOLVENTS;
ANODES;
D O I:
10.1016/j.ijhydene.2024.07.409
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:
Lithium-ion batteries have the advantages of high energy density and high cycle times, and have been widely used in portable electronic devices, electric vehicles, and large-scale energy storage. However, lithium-ion batteries are prone to thermal runaway. Subsequently, electrolyte decomposition and combustion occur, leading to an increase in battery temperature and even causing fires or explosions. In order to explore the reaction mechanism of thermal runaway in lithium-ion battery electrolytes, the volatile and combustible organic solvents are selected as the research object. Three different organic solvents were established, namely pure ethylene carbonate (C3H4O3) 3 H 4 O 3 ) solvent and its mixture with dimethyl carbonate (C3H6O3) 3 H 6 O 3 ) and diethyl carbonate (C5H10O3), 5 H 10 O 3 ), respectively. The effect of heating on the thermal runaway of organic solvents was studied using reactive force field molecular dynamics (ReaxFF MD). All three organic solvents will produce a large amount of CH2 2 free groups and flammable organic substances such as C2H4 2 H 4 during pyrolysis, which is the main reason for thermal runaway of lithium-ion batteries. The research results may contribute to preventing and suppressing thermal runaway in lithium-ion batteries.
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页码:979 / 985
页数:7
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