Oxidation Mechanisms of Electrolyte and Fire Gas Generation Laws During a Lithium-Ion Battery Thermal Runaway
Lithium-ion batteries (LIBs) have come to hold ever greater significance across diverse fields. However, thermal runaway and associated fire incidents have undeniably constrained the application and development of LIBs. Consequently, gaining a profound understanding of the reaction mechanisms of LIB...
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MDPI AG
2025-06-01
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| author | Yao Tian Xia Zhang Qing Xia Zhaoyang Chen |
| author_facet | Yao Tian Xia Zhang Qing Xia Zhaoyang Chen |
| author_sort | Yao Tian |
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| description | Lithium-ion batteries (LIBs) have come to hold ever greater significance across diverse fields. However, thermal runaway and associated fire incidents have undeniably constrained the application and development of LIBs. Consequently, gaining a profound understanding of the reaction mechanisms of LIB electrolytes during thermal runaway is of critical importance for ensuring the fire protection of LIBs. In this study, quantum chemical calculations were employed to construct oxidation reaction models of electrolytes, and a comprehensive summary of the sources of fire gas generation during the thermal runaway of LIBs is presented. During the sequence of oxidation reactions, the -COH functional group emerged as the most critical intermediate product. Under conditions of low oxygen availability, it was prone to decompose into CO, whereas in the presence of sufficient oxygen, it could undergo further oxidation to form -COOH and subsequently decompose into CO<sub>2</sub>. Moreover, the reaction chains associated with electrolyte oxidation were found to be highly intricate, characterized by multiple branches and a wide variety of intermediate products. Furthermore, an in-depth analysis was carried out on the generation mechanisms of several typical fire gases. The analysis revealed that CH<sub>3</sub>OH and C<sub>2</sub>H<sub>5</sub>OH could be considered as the characteristic products of the oxidation reactions of DMC and DEC, respectively. It is anticipated that this research will provide a robust theoretical foundation for elucidating the complex reactions involved in LIB fires and offer reaction models for fire simulation purposes, thereby contributing to the enhancement of the safety and reliability of LIBs in various applications. |
| format | Article |
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| language | English |
| publishDate | 2025-06-01 |
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| spelling | doaj-art-1d5cc19f65e849b39f3b37f4961ad6ad2025-06-25T13:49:24ZengMDPI AGFire2571-62552025-06-018622610.3390/fire8060226Oxidation Mechanisms of Electrolyte and Fire Gas Generation Laws During a Lithium-Ion Battery Thermal RunawayYao Tian0Xia Zhang1Qing Xia2Zhaoyang Chen3Safety and Quality Technology Research Center, China Waterborne Transport Research Institute, Beijing 100088, ChinaSafety and Quality Technology Research Center, China Waterborne Transport Research Institute, Beijing 100088, ChinaSafety and Quality Technology Research Center, China Waterborne Transport Research Institute, Beijing 100088, ChinaInstitute of Materials Research, Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, ChinaLithium-ion batteries (LIBs) have come to hold ever greater significance across diverse fields. However, thermal runaway and associated fire incidents have undeniably constrained the application and development of LIBs. Consequently, gaining a profound understanding of the reaction mechanisms of LIB electrolytes during thermal runaway is of critical importance for ensuring the fire protection of LIBs. In this study, quantum chemical calculations were employed to construct oxidation reaction models of electrolytes, and a comprehensive summary of the sources of fire gas generation during the thermal runaway of LIBs is presented. During the sequence of oxidation reactions, the -COH functional group emerged as the most critical intermediate product. Under conditions of low oxygen availability, it was prone to decompose into CO, whereas in the presence of sufficient oxygen, it could undergo further oxidation to form -COOH and subsequently decompose into CO<sub>2</sub>. Moreover, the reaction chains associated with electrolyte oxidation were found to be highly intricate, characterized by multiple branches and a wide variety of intermediate products. Furthermore, an in-depth analysis was carried out on the generation mechanisms of several typical fire gases. The analysis revealed that CH<sub>3</sub>OH and C<sub>2</sub>H<sub>5</sub>OH could be considered as the characteristic products of the oxidation reactions of DMC and DEC, respectively. It is anticipated that this research will provide a robust theoretical foundation for elucidating the complex reactions involved in LIB fires and offer reaction models for fire simulation purposes, thereby contributing to the enhancement of the safety and reliability of LIBs in various applications.https://www.mdpi.com/2571-6255/8/6/226lithium-ion batterythermal runawayelectrolyte oxidationfire gasesquantum chemical calculation |
| spellingShingle | Yao Tian Xia Zhang Qing Xia Zhaoyang Chen Oxidation Mechanisms of Electrolyte and Fire Gas Generation Laws During a Lithium-Ion Battery Thermal Runaway Fire lithium-ion battery thermal runaway electrolyte oxidation fire gases quantum chemical calculation |
| title | Oxidation Mechanisms of Electrolyte and Fire Gas Generation Laws During a Lithium-Ion Battery Thermal Runaway |
| title_full | Oxidation Mechanisms of Electrolyte and Fire Gas Generation Laws During a Lithium-Ion Battery Thermal Runaway |
| title_fullStr | Oxidation Mechanisms of Electrolyte and Fire Gas Generation Laws During a Lithium-Ion Battery Thermal Runaway |
| title_full_unstemmed | Oxidation Mechanisms of Electrolyte and Fire Gas Generation Laws During a Lithium-Ion Battery Thermal Runaway |
| title_short | Oxidation Mechanisms of Electrolyte and Fire Gas Generation Laws During a Lithium-Ion Battery Thermal Runaway |
| title_sort | oxidation mechanisms of electrolyte and fire gas generation laws during a lithium ion battery thermal runaway |
| topic | lithium-ion battery thermal runaway electrolyte oxidation fire gases quantum chemical calculation |
| url | https://www.mdpi.com/2571-6255/8/6/226 |
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