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

Highlights: ► 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 Ni-S 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. - Abstract: Reactions of hydrogen sulfide (H2S) with Nickel/Ytrria-doped zirconia (Ni/YDZ) anode materials might cause degradation of the performance of solid oxide fuel cells when S containing fuels are used. In this paper, we employ density functional theory to investigate S adsorption on metal (M)-doped and undoped Ni(0 0 1) and Ni(1 1 1) surfaces. Based on the performed calculations, we analyze the effects of 12 alloying additions (Ag, Au, Al, Bi, Cd, Co, Cu, Fe, Sn, Sb, V, and Zn) on the temperature of transition between clean (S atoms do not adsorb on the surfaces) and contaminated (S atoms can adsorb on the surfaces spontaneously) M-doped Ni surfaces for different concentrations of H2S in the fuel. Predicted results are consistent with many experimental studies relevant to S poisoning of both Ni/YDZ and M-doped Ni/YDZ anode materials. This study is important to understand S poisoning phenomena and to develop new S tolerant anode materials.