A DENSITY FUNCTIONAL THEORY STUDY OF THE ADSORPTION OF CH3 ON THE Pt(100) AND Ni(111) SURFACES
The adsorption of CH3 on Pt(100) and Ni(111) surfaces at the coverage of 0.25 ML has been investigated using the density functional theory with the generalised gradient approximation of Perdew–Wang for exchange correlation energy. The metallic surface was represented with a slab formed by four layers of Pt(100) or Ni(111). We optimized the adsorbed CH3 on all high symmetry sites of Pt(100) (on top, hollow, bridge) and Ni(111) (on top, bridge, hcp, fcc) surfaces. On Pt(100) surface, CH3 is found to adsorb only on the top site, the hollow and bridge sites being unstable. CH3 is found to adsorb at all four high symmetry sites on the Ni(111) surface with similar adsorption energies for fcc, hcp and bridge sites, whereas the on top site is much less stable.
