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Title of article :
Benzene and carbon monoxide co-adsorption on Pt(1 1 1): a theoretical study
Author/Authors :
Paula V. Jasen، نويسنده , , Graciela Brizuela، نويسنده , , Zulma Padin، نويسنده , , Estela A. Gonzalez، نويسنده , , Alfredo Juan، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2004
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Abstract :
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 ð2 ffiffiffi 3 p 4Þ rect-2C6H6þ4CO 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 surface. In addition, the Pt–C6H6 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.
Keywords :
Co-adsorption , Benzene , Pt(1 1 1) , DoS , Electronic structure
Journal title :
Applied Surface Science
Journal title :
Applied Surface Science
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Link To Document :