Effect of Sn on the Reactivity of Cu Surfaces

Periodic, density functional theory (DFT-GGA) calculations, using PW91 (self-consistently) and RPBE functionals, have been employed to determine preferred binding sites, adsorbate structures, and binding energies for the adsorption of atomic (H, N, O, S, and C), molecular (NO and CO), and radical (O...

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Veröffentlicht in:	Journal of Physical Chemistry B, 108(37):14062 -14073 108(37):14062 -14073, 2004-09, Vol.108 (37), p.14062-14073
Hauptverfasser:	Gokhale, Amit A, Huber, George W, Dumesic, James A, Mavrikakis, Manos
Format:	Artikel
Sprache:	eng
Schlagworte:	CATALYTIC EFFECTS COPPER Environmental Molecular Sciences Laboratory INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY SURFACE PROPERTIES TIN
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