CH_4 dissociation on NiM(111) (M = Co, Rh, Ir) surface: A first-principles study

摘要

The dissociation of CH_4 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 CH-4, dissociation are presented. By comparing with pure Ni(111), it is found that the dissociation of CH-4, on NiM(111) surface is more favored, especially on M atom of NiM(111) surface. NiRh and Nilr show higher catalytic ability for CH_4 dissociation than that of NiCo and pure Ni. NiRh and Nilr are predicted to be the good catalyst for CH4 dissociation, in particular the former.