Density functional theory study of the effects of alloying additions on sulfur adsorption on nickel surfaces

► We study sulfur adsorption on metal doped and undoped Ni surfaces. ► Hybridization of Ni-3d and S-3p states plays the most important role in the formation of NiS bonds. ► Au, Ag, Al, Bi, Cd, Sb, Sn, Zn additions can significantly increase sulfur tolerance of Ni. ► Sn, Sb, and Bi alloying additions have the strongest effects on sulfur adsorption.