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. In this work, the DFT is employed to systematically investigate the adsorption and sensing mechanisms of major thermal runaway gases (CO, CO2, and H2) on Ti–WSSe, Mn–WSSe, and Mo–WSSe monolayer. The primary objective is to explore their potential application as sensitive components in LIB. The main conclusions are as follows:•Ti, Mn, and Mo dopants tend to anchor on the S-surface of the pristine WSSe monolayer, with Ef of −3.145, −1.282, and −3.376 eV, respectively.•The adsorption energy of TM-WSSe is nearly 7 times that of pristine WSSe, indicating that TM atom doped on the WSSe monolayer significantly enhances the adsorption performance.•TM-doped WSSe monolayer exhibits significantly improved electrical conductivity and gas sensitivity. Therefore, for the detection of thermal runaway fault gases, Ti–WSSe, Mn–WSSe, and Mo–WSSe gas sensors possess strong theoretical research support in applications.•Recovery characteristic analysis reveals the promising potential of Ti–WSSe monolayer as a resistive CO sensor. In terms of high sensitivity and tunable detection, the Mn–WSSe monolayer emerges as a potential candidate for H2 detection, while the Mo–WSSe monolayer is better suited for CO2 detection.