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

Author

Listed:
  • 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)

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.

Suggested Citation

  • Patricia G. Belelli & Norberto J. Castellani, 2008. "A THEORETICAL STUDY OF UNSATURATED OLEFIN HYDROGENATION AND ISOMERIZATION ONPd(111)," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 15(03), pages 249-259.
    • Handle: RePEc:wsi:srlxxx:v:15:y:2008:i:03:n:s0218625x08011329
    DOI: 10.1142/S0218625X08011329
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