Density functional study of atomic nitrogen and oxygen chemisorption on model clusters simulating the Cu and Ag (100) surfaces

Density functional calculations which explicitly use the density gradient type nonlocal corrections to exchange and correlation are reported for the adsorption of atomic nitrogen and oxygen on the four-fold sites of (100) copper and silver surfaces simulated by Cu 5 and Ag 5 clusters. Binding energi...

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Bibliographic Details
Published in:Journal of molecular catalysis. A, Chemical Chemical, 1997-05, Vol.119 (1), p.387-392
Main Authors: Torras, J., Toscano, M., Ricart, J.M., Russo, N.
Format: Article
Language:English
Subjects:
Absorció (Físico-química)
Chemisorption
Chemistry
Density functionals
Enginyeria química
Exact sciences and technology
General and physical chemistry
Química física
Solid-gas interface
Surface physical chemistry
Àrees temàtiques de la UPC
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Summary:Density functional calculations which explicitly use the density gradient type nonlocal corrections to exchange and correlation are reported for the adsorption of atomic nitrogen and oxygen on the four-fold sites of (100) copper and silver surfaces simulated by Cu 5 and Ag 5 clusters. Binding energies, equilibrium distances and harmonic vibrational frequencies are in good agreement with the available experimental and high level theoretical data. An ionic contribution is found in the bonds between N and O and Cu and Ag clusters. Metal d orbitals are involved in the covalent part of the bond.
ISSN:1381-1169
1873-314X
DOI:10.1016/S1381-1169(96)00502-X