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Identification and Quantification of Decomposition Mechanisms in Lithium-Ion Batteries; Input to Heat Flow Simulation for Modeling Thermal Runaway

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New thermal decomposition pathway for TATB.

Keith D Morrison¹, Ana Racoveanu², Jason S Moore³

¹Lawrence Livermore National Laboratory, Nuclear and Chemical Sciences Division, Livermore, CA, 94550, USA.

Scientific Reports

|December 1, 2023

Summary

This summary is machine-generated.

The thermal decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) begins with ring breakdown, producing CO2. This discovery impacts safety models for energetic materials.

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Area of Science:

Energetic Materials Science
Chemical Kinetics
Thermal Analysis

Background:

1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is a key energetic material.
Safety concerns necessitate understanding TATB's thermal decomposition pathways.
Previous models suggested benzo-monofurazan condensation as the initial step.

Purpose of the Study:

To elucidate the source of early carbon dioxide (CO2) evolution during TATB decomposition.
To investigate the role of the TATB ring and nitro-groups in initial decomposition products.
To refine computational models for predicting TATB energetic performance and safety.

Main Methods:

Synthesis and decomposition studies of isotopically labeled 13C6-TATB.
Mass spectrometric analysis of head-space gases during decomposition.
Decomposition experiments using partially labeled (N18O2)3-TATB.

Main Results:

Early CO2 evolution originates from the breakdown of the TATB benzene ring.
Isotopic labeling confirmed ring breakdown occurs at the onset of decomposition.
Partially labeled TATB indicated oxygen in CO2 originates from nitro-groups.

Conclusions:

The TATB ring structure contributes to initial CO2 formation during thermal decomposition.
This finding necessitates updates to current decomposition models for energetic materials.
Accurate modeling of energy release and deflagration-to-detonation transitions requires accounting for this oxidation pathway.