INVESTIGADORES
JASEN Paula Veronica
artículos
Título:
Benze and Carbon Monoxide Co-Adsorption on Pt(111): a theoretical study
Autor/es:
PAULA V. JASEN; GRACIELA BRIZUELA; ZULMA PADIN; ESTELA A. GONZALEZ; ALFREDO JUAN
Revista:
APPLIED SURFACE SCIENCE
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Año: 2004 vol. 236 p. 394 - 405
ISSN:
0169-4332
Resumen:
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 (2√3x4) rect-2C6H6+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 HH intermolecular interaction between
benzenes is reinforced when CO is added to the surface. In addition, the PtC6H6 overlaps population decrease while a bonding
interaction is developed between carbon from benzene and the C and O atoms from carbon monoxide.
The density of states (DOS) and crystal orbital overlap population (COOP) curves clearly show this behavior.