Quantum chemical calculation study on the thermal decomposition of electrolyte during lithium-ion battery thermal runaway
Understanding the behavior of lithium-ion battery electrolytes during thermal runaway is essential for designing safer batteries. However, current reports on electrolyte decomposition behaviors often focus on reactions with electrode materials. Herein we use quantum chemical calculations to develop...
| Main Authors: | , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2024-03-01
|
| Series: | Frontiers in Energy Research |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fenrg.2024.1356672/full |
| _version_ | 1797269023390433280 |
|---|---|
| author | Yao Tian Yao Tian Yun Zhao Yuqiong Kang Junru Wu Yuefeng Meng Xia Hu Ming Huang Bo Lan Feiyu Kang Baohua Li |
| author_facet | Yao Tian Yao Tian Yun Zhao Yuqiong Kang Junru Wu Yuefeng Meng Xia Hu Ming Huang Bo Lan Feiyu Kang Baohua Li |
| author_sort | Yao Tian |
| collection | DOAJ |
| description | Understanding the behavior of lithium-ion battery electrolytes during thermal runaway is essential for designing safer batteries. However, current reports on electrolyte decomposition behaviors often focus on reactions with electrode materials. Herein we use quantum chemical calculations to develop a model for the thermal decomposition mechanism of electrolytes under both electrolyte and ambient atmosphere conditions. The thermal stability is found to be associated with the dielectric constants of electrolyte constituents. Within the electrolyte, the solvation effects between molecules increase electrolyte stability, making thermal decomposition a more difficult process. Furthermore, Li+ is observed to facilitate electrolyte thermal decomposition, as the energy required for the thermal decomposition reactions of molecules decreases when they are bonded with Li+. It is hoped that this study will offer a theoretical basis for understanding the complex reactions occurring during thermal runaway events. |
| first_indexed | 2024-04-25T01:41:47Z |
| format | Article |
| id | doaj.art-1312aa77d9b5455c84174969a814716c |
| institution | Directory Open Access Journal |
| issn | 2296-598X |
| language | English |
| last_indexed | 2024-04-25T01:41:47Z |
| publishDate | 2024-03-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Energy Research |
| spelling | doaj.art-1312aa77d9b5455c84174969a814716c2024-03-08T04:45:52ZengFrontiers Media S.A.Frontiers in Energy Research2296-598X2024-03-011210.3389/fenrg.2024.13566721356672Quantum chemical calculation study on the thermal decomposition of electrolyte during lithium-ion battery thermal runawayYao Tian0Yao Tian1Yun Zhao2Yuqiong Kang3Junru Wu4Yuefeng Meng5Xia Hu6Ming Huang7Bo Lan8Feiyu Kang9Baohua Li10Safety and Quality Technology Research Center, China Waterborne Transport Research Institute, Beijing, ChinaInstitute of Materials Research, Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen, ChinaInstitute of Materials Research, Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen, ChinaInstitute of Materials Research, Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen, ChinaInstitute of Materials Research, Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen, ChinaInstitute of Materials Research, Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen, ChinaInstitute of Materials Research, Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen, ChinaDepartment of Mechanical Engineering, Imperial College London, London, United KingdomDepartment of Mechanical Engineering, Imperial College London, London, United KingdomInstitute of Materials Research, Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen, ChinaInstitute of Materials Research, Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen, ChinaUnderstanding the behavior of lithium-ion battery electrolytes during thermal runaway is essential for designing safer batteries. However, current reports on electrolyte decomposition behaviors often focus on reactions with electrode materials. Herein we use quantum chemical calculations to develop a model for the thermal decomposition mechanism of electrolytes under both electrolyte and ambient atmosphere conditions. The thermal stability is found to be associated with the dielectric constants of electrolyte constituents. Within the electrolyte, the solvation effects between molecules increase electrolyte stability, making thermal decomposition a more difficult process. Furthermore, Li+ is observed to facilitate electrolyte thermal decomposition, as the energy required for the thermal decomposition reactions of molecules decreases when they are bonded with Li+. It is hoped that this study will offer a theoretical basis for understanding the complex reactions occurring during thermal runaway events.https://www.frontiersin.org/articles/10.3389/fenrg.2024.1356672/fulllithium-ion batterieselectrolyte decompositionthermal runawayquantum chemical calculationsolvation |
| spellingShingle | Yao Tian Yao Tian Yun Zhao Yuqiong Kang Junru Wu Yuefeng Meng Xia Hu Ming Huang Bo Lan Feiyu Kang Baohua Li Quantum chemical calculation study on the thermal decomposition of electrolyte during lithium-ion battery thermal runaway Frontiers in Energy Research lithium-ion batteries electrolyte decomposition thermal runaway quantum chemical calculation solvation |
| title | Quantum chemical calculation study on the thermal decomposition of electrolyte during lithium-ion battery thermal runaway |
| title_full | Quantum chemical calculation study on the thermal decomposition of electrolyte during lithium-ion battery thermal runaway |
| title_fullStr | Quantum chemical calculation study on the thermal decomposition of electrolyte during lithium-ion battery thermal runaway |
| title_full_unstemmed | Quantum chemical calculation study on the thermal decomposition of electrolyte during lithium-ion battery thermal runaway |
| title_short | Quantum chemical calculation study on the thermal decomposition of electrolyte during lithium-ion battery thermal runaway |
| title_sort | quantum chemical calculation study on the thermal decomposition of electrolyte during lithium ion battery thermal runaway |
| topic | lithium-ion batteries electrolyte decomposition thermal runaway quantum chemical calculation solvation |
| url | https://www.frontiersin.org/articles/10.3389/fenrg.2024.1356672/full |
| work_keys_str_mv | AT yaotian quantumchemicalcalculationstudyonthethermaldecompositionofelectrolyteduringlithiumionbatterythermalrunaway AT yaotian quantumchemicalcalculationstudyonthethermaldecompositionofelectrolyteduringlithiumionbatterythermalrunaway AT yunzhao quantumchemicalcalculationstudyonthethermaldecompositionofelectrolyteduringlithiumionbatterythermalrunaway AT yuqiongkang quantumchemicalcalculationstudyonthethermaldecompositionofelectrolyteduringlithiumionbatterythermalrunaway AT junruwu quantumchemicalcalculationstudyonthethermaldecompositionofelectrolyteduringlithiumionbatterythermalrunaway AT yuefengmeng quantumchemicalcalculationstudyonthethermaldecompositionofelectrolyteduringlithiumionbatterythermalrunaway AT xiahu quantumchemicalcalculationstudyonthethermaldecompositionofelectrolyteduringlithiumionbatterythermalrunaway AT minghuang quantumchemicalcalculationstudyonthethermaldecompositionofelectrolyteduringlithiumionbatterythermalrunaway AT bolan quantumchemicalcalculationstudyonthethermaldecompositionofelectrolyteduringlithiumionbatterythermalrunaway AT feiyukang quantumchemicalcalculationstudyonthethermaldecompositionofelectrolyteduringlithiumionbatterythermalrunaway AT baohuali quantumchemicalcalculationstudyonthethermaldecompositionofelectrolyteduringlithiumionbatterythermalrunaway |