A theoretical study of CH4 dissociation on NiPd(111) surface

The CH4 dissociation on the NiPd(111) surface is studied by using the density functional theory (DFT). The possible adsorption sites are proposed and the favorite adsorption site(s) are determined. The potential energy curve for CH4 dissociation is presented. Compared with pure Ni(111) and Pd(111) surfaces, the dissociation of CH4 on NiPd(111) surface is more favored, especially on the Ni reaction center of NiPd(111) surface. The introduction of Pd improves the Ni catalytic ability for CH4 dissociation. A synergistic effect exists between Ni and Pd that results in an improved catalytic performance for CH4 disassociation over that of either parent metal. Bimetallic NiPd is predicted to be a good catalyst for CH4 dissociation, in good agreement with experiment.