First-principles study on the gas sensing properties of precious metal modified(Ag, Au) Janus MoSeTe for lithium ion thermal runaway gas

Lithium-ion thermal runaway will cause great damage to human life safety and property safety, we studied the gas sensitivity of Janus MoSeTe to lithium-ion thermal runaway gas to detect accidents. We performed first-principles simulations of Ag and Au modified MoSeTe monolayers and their sensing properties for C₂H₄, CH₄ and CO, and studied their electronic properties and sensing properties. The results show that the introduction of Ag and Au will improve the gas adsorption effect, especially the adsorption effect of Ag-MoSeTe.When the temperature rises to 498 K, the gas molecules can be desorbed from the material surface in a very short time. In addition, the effect of biaxial strain on the adsorption of CH₄ gas molecules was analyzed, and it was found that Ag-MoSeTe had stronger sensing performance for CH₄ under biaxial strain. These studies are of great significance for the manufacture of lithium ion thermal runaway gas, and provide a theoretical basis for further exploration of MoSeTe-based material sensors.