Sensing Property of TM (ti, Mn, Mo) Doped Janus WSSe Monolayer Upon Vented Gases of Lithium-Ion Battery Thermal Runaway

This paper employs density functional theory to investigate transition metal-doped WSSe(Ti-WSSe, Mn-WSSe, Mo-WSSe) gas-sensitive devices, exploring their adsorption and sensing properties towards three characteristic gases of thermal runaway in Li-ion battery, namely H2, CO, and CO2. Results indicate that Ti, Mn, and Mo dopants preferentially anchor to the S-surface of the pristine WSSe monolayer, exhibiting binding energies of -3.145, -1.282, and -3.376 eV, respectively. All three monolayers present significantly improved sensing characteristics, showing chemisorption towards CO. Band structure and density of states analyses reveals the potential of Ti-WSSe monolayer as a resistive CO detection sensor. Furthermore, recovery time calculations are performed to assess the reuse capabilities of the three gas-sensitive devices. Regarding high sensitivity and tunable detection, Mn-WSSe monolayer emerges as potential candidate for H2 detection, while Mo-WSSe monolayer is more suitable for CO2 detection. This work lays the foundation for the potential gas-sensitive applications of WSSe monolayer in the field of thermal runaway scenarios, which is expected to advance research in gas sensing domains.