A bondign study of cC3H6 adsorption on Pt(111)

I. LOPEZ CORRAL; E. GERMAN; G. BRIZUELA; A. JUAN

Seoul, Korea

Congreso; 14th International Congress on Catalysis; 2008

International Commission 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. Keywords: Pt(1 1 1), Chemisorption, Cyclic hydrocarbons.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. Keywords: Pt(1 1 1), Chemisorption, Cyclic hydrocarbons.