English, Article edition: A THEORETICAL STUDY OF UNSATURATED OLEFIN HYDROGENATION AND ISOMERIZATION ON Pd(111) PATRICIA G. BELELLI; NORBERTO J. CASTELLANI

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Bookmark: http://trove.nla.gov.au/version/85004
Physical Description
  • article
Language
  • English

Edition details

Title
  • A THEORETICAL STUDY OF UNSATURATED OLEFIN HYDROGENATION AND ISOMERIZATION ON Pd(111)
Author
  • PATRICIA G. BELELLI
  • NORBERTO J. CASTELLANI
Physical Description
  • article
Notes
  • The addition of hydrogen to the carbonâcarbon double bond of 2-butenes adsorbed on Pd(111) was studied within the density functional theory (DFT) and using a periodic slab model. For that purpose, the HoriutiâPolanyi mechanisms for both complete hydrogenation and isomerization were considered. The hydrogenation of cis and trans-2-butene to produce butane proceeds via the formation of eclipsed and staggered-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 of trans-2-butene from cis-2-butene requires the conversion from the eclipsed-2-butyl to the staggered-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.
  • Olefin adsorption and reaction, Pd(111) surface, DFT calculations
  • RePEc:wsi:srlxxx:v:15:y:2008:i:03:p:249-259
Language
  • English
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