DFT study of the structure sensitivity for the adsorption of methyl, methoxy, and formate on Ni(1Â 1Â 1), Ni(1Â 0Â 0), and Ni(1Â 1Â 0) surfaces

The chemisorption of radical species (CH3, CH3O, and HCOO) on Ni(1 1 1), Ni(1 0 0), and Ni(1 1 0) surfaces has been systematically studied by means of self-consistent, periodic, density functional theory (DFT-GGA) calculations. The calculated results showed that the adsorption energies are structure sensitive to the surface structure, that is, Ni(1 1 1) < Ni(1 0 0) < Ni(1 1 0) for CH3O and HCOO species, and Ni(1 0 0) < N(1 1 1) < Ni(1 1 0) for CH3 species. In addition, it is found that the adsorption energy of CH3O is larger than that of CH3 on a given metal surface.