Benzene and carbon monoxide co-adsorption on Pt(111). A theoretical study.

P.V. JASEN, G. BRIZUELA, Z. PADÍN, E. A. GONZALEZ, A. JUAN

APPLIED SURFACE SCIENCE

Elsevier

Año: 2004 p. 394 - 405

0169-4332

The co-adsorption of carbon monoxide and benzene on Pt(1 1 1) has been studied by theoretical tight-binding calculations. We used the ordered ð 2 ... 3 p 4p 4 Þ rect-2C6 H6C6 H6 þ 4CO superlattice. The computed energies for the adsorption sequences agrees with the experimental fact that CO displaces benzene. A comparison of the co-adsorption with CO and benzene 2D networks and both, CO and benzene 2D, adsorbed alone on Pt(1 1 1) is also given. An important H–H intermolecular interaction between benzenes is reinforced when CO is added to the surfa to the surface. In addition, the Pt-C6H6 overlap  population decrease while a bonding interaction is developted between carbon from benzene and the C and O atoms from carbon monoxide. The DOS and COOP curves clearly show this behaviour.