A computational study of the adsorption of corrosive sulphur on Ag surfaces

Density functional theory and Monte Carlo techniques were used to investigate the interactions of different sulphur-containing molecules, namely thiophene, copper sulphide ( $$\hbox{Cu}_{2}\hbox{S}$$ ), mercaptan and dibenzyl disulphide (DBDS) on different silver (Ag) surfaces. The different Ag surfaces considered were Ag(100), Ag(101), Ag(110) and Ag (111). All molecules and surfaces were successfully geometrically optimized, and their structural parameters were determined. The order of reactivity of thiophene, $$\hbox{Cu}_{2}\hbox{S}$$ , mercaptan and DBDS before adsorption and after adsorption on the surface of Ag was investigated. The adsorption energies and deformation energies were identified together with the number of stable configurations for each corrosive sulphur type on the different Ag surfaces. The different adsorption sites with their corresponding density of site ranges were discussed. The order of reactivity from highest to lowest between the corrosive sulphur was $$\hbox{Cu}_{2}\hbox{S}$$ , mercaptan, dibenzyl disulphide and thiophene. The overall reactive surface was the Ag(100) surface when compared with the Ag(101), Ag(110) and Ag (111) surface.