The first principles study of the sulfur oxidation on Ni surface with H2O

Abstract

The sulfur oxidation on the Ni (1 0 0), (1 1 0) and (1 1 1) surfaces are systematically studied using the first-principles method based density functional theory. It is found that sulfur oxidation is most difficult on the Ni (1 0 0) surface. Surprisingly, the existence of OH can greatly improve the sulfur oxidation on Ni (1 0 0) at 0.25 ML sulfur coverage. A detailed picture on how OH improves sulfur oxidation on Ni (1 0 0) surface is presented, which is helpful to explain how H2O can effectively improve the sulfur tolerance of the Ni based SOFC anode catalysts.