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On modeling chemisorption processes with metal cluster systems: H, O, N and S on the Pd(111) plane

✍ Scribed by Harrell Sellers

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
677 KB
Volume
170
Category
Article
ISSN
0009-2614

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✦ Synopsis

We have applied the Stockholm rule to obtain stable binding energies for sulfur to clusters of up to 22 palladium atoms at the RECP Hartree-Fock+second-order perturbation theory (PT2) level in order to judge which clusters are suitable to be used in modeling atomic chemisorption. Using a suitable model cluster of the Pd( I 1 I ) surface, we computed the perpendicular stretching potentials for H, 0, N and S, the equilibrium PdX distances, and, the quadratic stretching force constants. The hydrogen and nitrogen bonds to the Pd( 111) plane penetrate the surface and have a signiticant participation from metal atoms in the second layer. The oxygen and sulfur bonds are x type and are well localized in the chemisorption site.

πŸ“œ SIMILAR VOLUMES

On modeling chemisorption processes with
On modeling chemisorption processes with metal cluster systems II. Model atomic potentials and site specificity of N atom chemisorption on Pd(111)
✍ Harrell Sellers πŸ“‚ Article πŸ“… 1991 πŸ› Elsevier Science 🌐 English βš– 686 KB

We present a convenient method of treating bulk metal atoms that are distant from the chemisorption site in ab initio MO calculations and present example calculations for S and N chemisorption on Pd( 11 I ). We present additional RECP Hartree-Fock+ PT2 calculations on the N-Pd( 1 I I ) system in an