Catalytic activity of bimetallic nickel alloys for solid-oxide fuel cell anode reactions from density-functional theory

▶ Density-functional theory is used to model the activity of Ni-alloy catalysts. ▶ Chemisorption of O, S, C, H, OH, SH, and CHn is predicted. ▶ Catalytic activity for SOFC anode oxidation is strongly dependent upon surface alloy. ▶ Ni-alloy compositions include Bi, Mo, Fe, Co, and Cu.