CH4 dissociation on NiM(111) (M = Co, Rh, Ir) surface: A first-principles study

The dissociation of CH4 on NiM(111) (M = Co, Rh or Ir) surface has been investigated by using the density functional theory. The possible adsorption sites are proposed and the favorite adsorption site is determined. The potential energy surfaces for CH4 dissociation are presented. By comparing with pure Ni(111), it is found that the dissociation of CH4 on NiM(111) surface is more favored, especially on M atom of NiM(111) surface. NiRh and NiIr show higher catalytic ability for CH4 dissociation than that of NiCo and pure Ni. NiRh and NiIr are predicted to be the good catalyst for CH4 dissociation, in particular the former.