Thermal Transport Properties of Sulfur-Loaded Carbon-Based Nanotubes and Composite Sulfur Cathodes in Lithium–Sulfur Batteries

The thermal management of lithium-sulfur batteries with high specific energy has become one of the critical issues for their applications. Carbon-based nanotubes are widely used to construct composite sulfur cathodes. This paper focuses on the thermal transport properties of sulfur-coated and sulfur-embedded boron carbide nanotubes (BCNTs) and carbon nanotubes (CNTs) and their composites using molecular dynamics. It is found that phonon softening and localization play a role in making BCNT exhibit a lower thermal conductivity (TC) than CNT. Furthermore, it is discovered that the sulfur embedded inside the carbon-based nanotube has a greater negative impact on carbon-based nanotube phonon transport. Moreover, the effective medium theory model is not suitable for predicting the effective thermal conductivity of coated sulfur composites, in contrast to its good applicability to embedded sulfur composites. These findings provide an in-depth understanding of the thermal transport properties of composite sulfur cathodes in lithium-sulfur batteries.