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

In this study, we explored the adsorption of three industrial toxic gases (Cl-2, NO2, and NH3) on Ag-3-WSe2 monolayers using density functional theory calculations. The possible application of Ag-3-WSe2 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-WSe2 and WSe2 monolayers. The results show that the Ag-3-WSe2 monolayer exhibits better adsorption for these gas molecules than the WSe2 monolayer. Thus, Ag-3-WSe2 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 WSe2 monolayers for gas detection.