Theoretical and experimental exploration of NiM(111) (M = Fe, Co, Cu, Zn) bimetallic catalysts for the water-gas shift reaction

The water gas shift reaction (WGS) process on the NiM(111) bimetallic surfaces (M = Fe, Co, Cu, Zn) are studied by density functional theory method and experimental studies. The NiCo and NiCu exhibit the optimum catalytic activity and CO 2 selectivity.