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

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

SURFACE REVIEW AND LETTERS

WORLD SCIENTIFIC PUBL CO PTE LTD

Lugar: Singapur; Año: 2011 vol. 19 p. 1 - 8

0218-625X

In this work we report a theoretical study on the cyclopropane (c-C3H6) associative adsorption onto Pt(1 1 1) surfaces by a semi-empirical molecular orbital method. We investigated the preferential adsorption geometry, considering different adsorption sites and bonding configurations for the adsorbate. We also studied the atom-atom and orbital-orbital interactions by means of density of states (DOS), crystal orbital overlap population (COOP), and overlap population (OP). Our results show a small preference for the onefold site and the parallel and vertical non-inverted orientations for the adsorbate respect to the surface. No Pt-C bond is formed during the adsorption and the main interaction comes from the Pt-H overlap population. Pt 6s, 5pz and 5dz2 orbitals play an important role in the bonding between c-C3H6 and the surface.