NO ADSORPTION ON Pd(111): THE FORMATION OF THE ISOCYANATE GROUP

Graciela R. Garda, Ricardo M. Ferullo and Norberto J. Castellani ()
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Graciela R. Garda: Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, 8000 Bahía Blanca, Argentina
Ricardo M. Ferullo: Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, 8000 Bahía Blanca, Argentina
Norberto J. Castellani: Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, 8000 Bahía Blanca, Argentina

Surface Review and Letters (SRL), 2001, vol. 08, issue 06, 641-651

Abstract: The reactive behavior of NO on Pd(111) has been studied using a semiempirical theoretical method. The adsorption sites and the related electronic structure have been considered. In particular, the dissociation process has been studied and compared with CO. Different dissociation mechanisms have been proposed and the formation of NCO species has been considered. The results follow the trends reported in the experimental literature.

Date: 2001
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DOI: 10.1142/S0218625X01001543

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