In this study, density functional theory was employed to investigate the selective adsorption of NO2 on the
monolayers of MoSe2 modified by Ag and Pd. The results of the cohesive energy calculations indicate that the
MoSe2 (4.38 eV) and TM-MoSe2 (4.35 eV) monolayer materials possess structural stability. The adsorption en-
ergy results demonstrate that the metal-doped/loaded structures of Ag-MoSe2 ( 3.91 eV, 4.05 eV) and Pd-
MoSe2 ( 3.84 eV, 4.09 eV) exhibit excellent adsorption performance for NO2. By means of the d-band center
theory, the energy differences caused by Ag/Pd-MoSe2 during the adsorption process were revealed. Crucially,
according to the DOS analysis, when multiple gases coexist, the doped and loaded metals only produce a sig-
nificant electrical response to NO2, effectively eliminating the interference from H2O and other gases. In terms of
practicality, calculations of the Gibbs free energy and the Einstein diffusion equation show that the doped/loaded
Ag/Pd-MoSe2 monolayers possess thermal stability ( 900 K) and a lower diffusion energy barrier (2.4 kJ
mol 1). The results indicate that the material with metal doping exhibits a higher response performance to NO2
than that with metal loading, providing new ideas for the development of novel two-dimensional material-based
gas sensors.
2025, 1250 115296.