Bugryniec, P. orcid.org/0000-0003-3494-5646, Vernuccio, S. and Brown, S. orcid.org/0000-0001-8229-8004 (2023) Towards a micro-kinetic model of Li-Ion battery thermal runaway - reaction network analysis of dimethyl carbonate thermal decomposition. Journal of Power Sources, 580. 233394. ISSN 0378-7753
Abstract
Thermal runaway (TR), a major safety concern for Li-ion batteries (LIBs), involves a complex network of chemical reactions leading to the production of flammable and toxic gases. Computational modelling of LIB TR continues to aid safer battery design. But to improve the capability of TR simulations, here we apply micro-kinetic modelling to describe the kinetics of LIB TR at a mechanistic level. We focused on developing a micro-kinetic model for the thermal decomposition of dimethyl carbonate, an important electrolyte component. Comparing two reaction networks for this process, (1) not involving radical pathways and (2) involving radical pathways, we show that radical reaction pathways are important for the decomposition of DMC at low temperatures in the region of TR onset. Further, this second network is important for the accurate prediction of off-gas species. This work forms the basis of being able to predict hazardous species production. With further work to develop a reaction network for the decomposition of the entire electrolyte and electrode-electrolyte reactions, predictive capabilities can be extended to allow for detailed risk assessment of LIBs.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2023 The Authors. This is an Open Access article distributed under the terms of the Creative Commons Attribution Licence (https://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
Keywords: | Density functional theory; Electrolyte; Degradation; Fire safety; Gas Composition |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Chemical and Biological Engineering (Sheffield) |
Funding Information: | Funder Grant number THE FARADAY INSTITUTION UNSPECIFIED |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 12 Jul 2023 12:05 |
Last Modified: | 02 Aug 2023 13:15 |
Status: | Published |
Publisher: | Elsevier |
Refereed: | Yes |
Identification Number: | 10.1016/j.jpowsour.2023.233394 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:201283 |