Modeling Thermal Runaway of NMC(1:1:1) Cathodes in Non-Aqueous Electrolytes

Abstract

This work develops a new modeling framework for decomposition of layered metal oxides in non-aqueous electrolytes. Models based on this framework are appropriate for predictions of thermal runaway in lithium-ion battery systems. It accounts for phase changes with oxygen generation and transport limitations. Effects of particle size, limited electrolyte and state of charge are included. Calorimetry measurements from a variety of literature studies are used to calibrate kinetic rate parameters for nickel manganese cobalt oxide cathodes (LixNi0.33Mn0.33Co0.33O2 or NMC 1:1:1), while other measurements are used to validate performance of the resulting model. This model utilizes a recently published method for predicting the heat of reaction from tabulated thermodynamic data. Acknowledgements: This work was supported by the US Department of Energy Office of Electricity, Energy Storage Program. The authors wish to thank Dr. Imre Gyuk for his support of research advancing safety in stationary energy storage. Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA-0003525. This paper describes objective technical results and analysis. Any subjective views or opinions that might be expressed in the paper do not necessarily represent the views of the U.S. Department of Energy or the United States Government. SAND No: SAND2019-14403 C