Doping Strategy of Monolayer MoS<sub>2</sub> to Realize\nthe Monitoring of Environmental Concentration of Desflurane: A First-Principles\nStudy

Desflurane is a new\nvolatile inhalation anesthetic that is widely\nused in medical operation. However, various diseases can be caused\nby chronic exposure to desflurane, which is also a greenhouse gas.\nTherefore, it is urgent to find a suitable method for monitoring desflurane.\nIn this paper, the process of doping of Pd, Pt, and Ni on the MoS<sub>2</sub> surface is simulated to determine the stability of the doping\nstructure based on first-principles. The adsorption properties and\nsensing properties of Pd-MoS<sub>2</sub>, Pt-MoS<sub>2</sub>, and\nNi-MoS<sub>2</sub> on desflurane are explored by parameters including\nindependent gradient model based on Hirshfeld partition (IGMH), electron\nlocalization function (ELF), and density of states (DOS), sensibility,\nand recovery time, subsequently. The doping results show that the\nthree doping systems (Pd-MoS<sub>2</sub>, Pt-MoS<sub>2</sub>, and\nNi-MoS<sub>2</sub>) are structurally stable, and the chemical bonds\nare formed with MoS<sub>2</sub>. The adsorption results show the best\nchemisorption between Pt-MoS<sub>2</sub> and desflurane with the chemical\nbonds between them. The results of IGMH, ELF, and DOS also confirm\nit. The sensing characterization results show that the recovery time\nof Pt-MoS<sub>2</sub> ranges between 85.27 and 0.027 s, and the sensitivity\nranges from 99.26 to 25.69%, all of which can meet the requirements\nof the sensor. Considering the adsorption effect and sensing characteristics,\nPt-MoS<sub>2</sub> can be used as a gas-sensitive material for detecting\nthe concentration of desflurane.