Journal
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
Volume 156, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.physe.2023.115840
Keywords
WSSe monolayer; Density functional theory; Gas sensing; Thermal runaway; Li-ion battery
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This paper investigates the adsorption and sensing properties of transition metal-doped WSSe gas-sensitive devices towards H2, CO, and CO2 gases related to thermal runaway in Li-ion batteries using density functional theory. The results show that Ti, Mn, and Mo dopants preferentially bind to the S-surface of the WSSe monolayer, and all three monolayers exhibit significantly improved sensing characteristics, with chemisorption towards CO. Band structure analysis suggests that the Ti-WSSe monolayer has the potential to be used as a resistive CO detection sensor. Recovery time calculations indicate the reuse capabilities of the gas-sensitive devices. Mn-WSSe monolayer shows potential for H2 detection, while Mo-WSSe monolayer is more suitable for CO2 detection. This work lays the foundation for potential gas-sensitive applications of WSSe monolayer in thermal runaway scenarios, advancing research in gas sensing domains.
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.
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