Decomposition of SO on Ni(111) Surface and the Effect of Metal Doping: A First-Principles Study.

Sulfides poisoning of metallic Ni is an important issue in catalyst deactivation. SO, similar to HS and other sulfides, is an impurity presented in reactants or during the regeneration steps. Herein, spin-polarized density functional theory calculations were used to study the adsorption and decomposition of SO on a pristine and metal-doped Ni(111) surface.