A theoretical study of CH4 dissociation on Pt(1 0 0) surface

Density functional theory calculations have been performed on the adsorption of H and CH3, and the dissociation of CH4 on Pt(1 0 0) surface. It was found that H was adsorbed on the top and bridge sites, while CH3 was adsorbed only on the top site. The coadsorption of methyl and hydrogen which has also been investigated shows that the interaction between the two adsorbates is stabilising. In addition, two distinct pathways were explored, differing by the initial adsorbed state of CH4. They converge readily to the same transition state corresponding to an activation energy value of 0.53 eV. These results compare favourably with existing data in the literature for Pt(1 1 1) and Pt(1 1 0).