Predicting the evolution of flammable gases during li-ion battery thermal runaway using micro-kinetic modelling

Bugryniec, Peter, Vernuccio, Sergio and Brown, Solomon (2023) Predicting the evolution of flammable gases during li-ion battery thermal runaway using micro-kinetic modelling. In, Computer Aided Chemical Engineering. (Computer Aided Chemical Engineering, 52) Elsevier BV, pp. 1077-1082. (doi:10.1016/B978-0-443-15274-0.50172-4).

Abstract

Li-ion batteries are a widely used electrochemical energy storage device. But, catastrophic failure via thermal runaway leads to great flammability and toxicity hazards. As such, there is a need to better understand the thermal runaway process. In doing so, reducing its occurrence and improving predictions of its hazards. To achieve this, we aim to develop a more detailed model of thermal runaway. This is based on fundamental reaction theory. Micro-kinetic modelling techniques are applied to predict the kinetic evolution of the reacting systems on a mechanistic level, based on a detailed analysis of the elementary reaction steps. Using this methodology, we simulate the thermal decomposition of dimethyl carbonate, as a model electrolyte solvent, and predict the product species present in the off-gas. We also investigate the impact of the temperature on the composition of the off-gas and the lower flammability limit. This demonstrates a method for predictive hazard assessments of Li-ion battery failure. For the DMC case study, we show that the LFL increases with increasing the operating temperature due to the large proportion of CO₂ generated. This effectively makes the off-gas safer in terms of explosion hazards. Further work will extend this methodology to construct the reaction systems for a complete Li-ion cell.

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Contributors

Author: Sergio Vernuccio

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