A THEORETICAL STUDY OF UNSATURATED OLEFIN HYDROGENATION AND ISOMERIZATION ONPd(111)

Patricia G. Belelli () and Norberto J. Castellani ()
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Patricia G. Belelli: Grupo de Materiales y Sistemas Catalíticos, Departamento de Física (UNS), Avenida Alem 1253, Bahía Blanca B8000CPB, Argentina
Norberto J. Castellani: Grupo de Materiales y Sistemas Catalíticos, Departamento de Física (UNS), Avenida Alem 1253, Bahía Blanca B8000CPB, Argentina

Surface Review and Letters (SRL), 2008, vol. 15, issue 03, 249-259

Abstract: The addition of hydrogen to the carbon–carbon double bond of 2-butenes adsorbed onPd(111)was studied within the density functional theory (DFT) and using a periodic slab model. For that purpose, the Horiuti–Polanyi mechanisms for both complete hydrogenation and isomerization were considered. The hydrogenation ofcisandtrans-2-butene to produce butane proceeds via the formation ofeclipsedandstaggered-2-butyl intermediates, respectively. In both cases, a relatively high energy barrier to produce the half-hydrogenated intermediate makes the first hydrogen addition the slowest step of the reaction. The competitive production oftrans-2-butene fromcis-2-butene requires the conversion from theeclipsed-2-butyl to thestaggered-2-butyl isomer. As the corresponding energy barrier is relatively small and because the first of these isomers is less stable than the second, an easy conversion is predicted.

Keywords: Olefin adsorption and reaction; Pd(111) surface; DFT calculations (search for similar items in EconPapers)
Date: 2008
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DOI: 10.1142/S0218625X08011329

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