The coadsortion of CO and benzeneon Pt(111)

P. JASEN, G. BRIZUELA, Z. PADIN, E. GONZALEZ, A. JUAN

París. Francia

Congreso; 13º Congreso Internacional de Catalisis; 2004

The adsorption of benzene and carbon monoxide on Pt(111) has been studied using the Atom Superposition and Electron Delocalization (ASED-MO) molecular orbital method. We modeled the system by a two dimensional slab of finite thickness, so as to better simulate the semi-infinite nature of the metallic surface. A three layer slab was employed as a comparison between computational accuracy and reasonable accuracy. The molecules were adsorbed on one site of the slab. The electronic structure was studied using the concept of density of states (DOS) and crystal orbital overlap population (COOP) curves. The benzene ring was found to lie parallel to the surface. The adsorption takes place on a threefold hollow site. Benzene and CO co-adsorption is a favorable process on Pt(111) (DE=-19.49 eV). Carbon monoxide displaces benzene from Pt(111) and generates an ordered (C6H6 + CO) surface phase.