Adsorption Mechanism and Sensing Performance of Pt Embedded and Modified Janus TiSSe toward Gases Sensing in Lithium–Ion Battery Thermal Runaway

Abstract

Ensuring the operational safety of energy storage systems relies on the stable working performance of lithium-ion batteries (LIBs). Herein, density functional theory (DFT)-based first-principle calculations were performed to systematically investigate the sensing behaviors of Pt embedded and modified Janus TiSSe toward five typical thermal runaway (TR) gases of LIBs, namely H2, CO, CO2, CH4, and C2H4. Computational results demonstrate that three configurations exhibit strong adsorption for CO and C2H4 with adsorption energies with absolute values greater than 1.3 eV. Moreover, Pt embedded TiSSe configurations deliver excellent room-temperature sensing and recoverable properties toward CO2 and CH4. In particular, S-side and Se-side Pt embedded TiSSe display prominent response to CO and C2H4, respectively, with recovery times reduced within 100 s at 498 K for high-temperature sensing applications. This work offers reliable theoretical guidance for the early monitoring and warning of LIB TR risks.