Thermochemistry (Kinetic) Data for DMC Decomposition

<p dir="ltr">Thermal runaway (TR), a major safety concern for Li-ion batteries (LIBs), involves a <b>complex network of </b><b>chemical reactions</b> 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 <b>we apply </b><b>micro-kinetic modelling to describe the kinetics of LIB TR at a mechanistic level</b>. 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 falamable and hazardous gas production.</p><p dir="ltr">Here we provide the <b>Thermochemistry (Kinetic) Data for DMC Decomposition</b> used in the kinetic modelling of gas production during Li-ion battery thermal runaway published in Journal of Power Sources (<a href="https://doi.org/10.1016/j.jpowsour.2023.233394" rel="noreferrer" target="_blank">https://doi.org/10.1016/j.jpowsour.2023.233394</a>).</p><p dir="ltr">The data is calculated by the Gaussian(R) 16 program for stable states and transition states. The files can be opened in a general text editor to inspect this data and calculate the overall change in Enthalpy and Entropy of a reaction, as well as the frequency factor and activation energy of a reaction. The geometries can be inspected by the free, open-source Avogadro software (<a href="https://avogadro.cc/" rel="noreferrer" target="_blank">https://avogadro.cc/</a>).</p>