Desflurane is a new
volatile inhalation anesthetic that is widely
used in medical operation. However, various diseases can be caused
by chronic exposure to desflurane, which is also a greenhouse gas.
Therefore, it is urgent to find a suitable method for monitoring desflurane.
In this paper, the process of doping of Pd, Pt, and Ni on the MoS2 surface is simulated to determine the stability of the doping
structure based on first-principles. The adsorption properties and
sensing properties of Pd-MoS2, Pt-MoS2, and
Ni-MoS2 on desflurane are explored by parameters including
independent gradient model based on Hirshfeld partition (IGMH), electron
localization function (ELF), and density of states (DOS), sensibility,
and recovery time, subsequently. The doping results show that the
three doping systems (Pd-MoS2, Pt-MoS2, and
Ni-MoS2) are structurally stable, and the chemical bonds
are formed with MoS2. The adsorption results show the best
chemisorption between Pt-MoS2 and desflurane with the chemical
bonds between them. The results of IGMH, ELF, and DOS also confirm
it. The sensing characterization results show that the recovery time
of Pt-MoS2 ranges between 85.27 and 0.027 s, and the sensitivity
ranges from 99.26 to 25.69%, all of which can meet the requirements
of the sensor. Considering the adsorption effect and sensing characteristics,
Pt-MoS2 can be used as a gas-sensitive material for detecting
the concentration of desflurane.