A density functional theory study of the adsorption of Cl2, NH3, and NO2 on Ag3-doped WSe2 monolayers

In this paper, the adsportion properties of three typical industrial toxic gases (Cl 2 , NO 2 and NH 3 ) on intrinsic WSe 2 monolayer and Ag 3 -WSe 2 monolayer were investigated on the basis of the density functionmal calculations (DFT). By analyzing the adsorption energy, charge transfer, density of states, deformation charge density and molecular orbit, we discovered that the Ag-cluster-doped could cause a distinct promotion to the adsorption behavior of intrinsic WSe 2 monolayer to these gases. Thus Ag 3 -WSe 2 monolayer can be applied to a promising sensing candidate for the detection of Cl 2 , NO 2 and NH 3 . • The influence of the doping cluster formed by three Ag atoms on WSe 2 monolayer was delved. • The adsorption properties of intrinsic WSe 2 and Ag 3 -WSe 2 monolayers towards three Cl 2 , NH 3 , NO 2 were discussed and analyzed attentively. • The interaction mechanism between Ag 3 -WSe 2 monolayer and Cl 2 , NH 3 , NO 2 was studied theoretically by calculation. In this study, we explored the adsorption of three industrial toxic gases (Cl 2 , NO 2 , and NH 3 ) on Ag 3 -WSe 2 monolayers using density functional theory calculations. The possible application of Ag 3 -WSe 2 as an industrial toxic gas sensor and adsorbent is discussed through our analyses of the density of states, adsorption energy, band structures, and charge transfer of the three gas molecules absorbed on the Ag 3 -WSe 2 and WSe 2 monolayers. The results show that the Ag 3 -WSe 2 monolayer exhibits better adsorption for these gas molecules than the WSe 2 monolayer. Thus, Ag 3 -WSe 2 might be a candidate material for the detection of industrial toxic gases. In addition, it provides guidance for the further investigation of transition metal cluster-doped WSe 2 monolayers for gas detection.