A bonding study of c-C3H6 adsorption on Pt(1 1 1)

E. GERMÁN, I. LÓPEZ CORRAL, A. JUAN, , G. BRIZUELA

Seoul, Korea

Congreso; The 14th International Congress on Catalysis; 2008

International Commitee on Catalysis

 We report a theoretical study on the cyclopropane (c-C3H6) adsorption onto Pt(1 1 1) surfaces by a semiempirical molecular orbital method in the framework of the tight-binding implementation and DFT calculations using the VASP method. Different adsorption sites and bonding configurations for the adsorbate were considered. Results show a small preference for the onefold site, with the main interaction coming from the Pt-H overlap population. We also found that Pt 6s, 5pz and 5dz 2 orbitals play an important role in the bonding between c-C3H6 and the surface