First-principles calculations of the anodic oxidation reactions of solid oxide fuel cell: Oxygen potential effect on nickel (111) surface

The anodic reactions of solid oxide fuel cells are examined by density functional theory method under different oxygen coverage on the Ni(111) surface. The oxidation reactions H, OH and CO are calculated and the reaction barriers are affected by the oxygen potential. The concept of oxygen potential is introduced to discuss the effect of the surface chemical potential to the oxidation reactions. The results are valuable for estimating the reaction rate of anodic reactions under different oxygen potential near the anodic three phase boundary.