Adsorption of HCN on WSe2 monolayer doped with transition metal (Fe, Ag, Au, As and Mo)

In this paper, the adsorption performances for HCN upon pure and metal (Fe, Ag, Au, As and Mo) doped WSe2 monolayers are analyzed on the ground of the density functional theory (DFT) and the best sites of doping are assumed. The adsorption performance of intrinsic WSe2, Fe-WSe2, Ag-WSe2, Au-WSe2 and Mo-WSe2 to HCN molecule were simulated according to the charge transfer, DOS and molecular orbital. The results manifest that all metal (Fe, Ag, Au, As and Mo) doped WSe2 monolayers have better adsorption properties for HCN. Never-theless, occurrence of chemisorption only exists in HCN/Mo-WSe2 system, indicating this system might be candidate materials for the adsorption of HCN. Besides, after adsorption, the conductivity of all systems changes a lot, meaning that monitoring conductivity change of all systems above could be a method to sensing HCN. Thus, all metal (Fe, Ag, Au, As and Mo) doped WSe2 could be favorable materials for HCN detection.