BENZENE ADSORPTION ONPt(111): A THEORETICAL STUDY

Christian Minot, Michel A. van Hove and Gabor A. Somorjai
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Christian Minot: Laboratoire de Chimie Organique Théorique, URA 506 CNRS, Bâtiment F642, Boîte 53, Université P. et M. Curie, 75252 Paris, Cedex 05, France
Michel A. van Hove: Materials Sciences Division, Lawrence Berkeley Laboratory and Department of Chemistry, University of California, Berkeley, CA 94720, USA
Gabor A. Somorjai: Materials Sciences Division, Lawrence Berkeley Laboratory and Department of Chemistry, University of California, Berkeley, CA 94720, USA

Surface Review and Letters (SRL), 1995, vol. 02, issue 03, 285-295

Abstract: From crystal orbital calculations, benzene is found to chemisorb with nearly equal binding energy on a hollow site and on a bridge site of thePt(111)face. The chemisorption is stronger and involves larger molecular distortions than on palladium and rhodium surfaces in agreement with experiment. On the hollow site, the benzene molecule undergoes a Kekulé distortion. On the bridge site found experimentally (with or without coadsorbed CO), the benzene molecule undergoes a localC2vdistortion with long and short C-C bonds also in qualitative agreement with experiment. The favored azimuthal orientation of pure benzene coincides with that found experimentally only in the presence of CO. According to calculations, CO adsorption is found to weaken the benzene adsorption and reduce its metal-induced distortions but preserved the same orientation.

Date: 1995
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DOI: 10.1142/S0218625X95000303

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