A THEORETICAL STUDY OF UNSATURATED OLEFIN HYDROGENATION AND ISOMERIZATION ON Pd(111)
The addition of hydrogen to the carbon–carbon 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 Horiuti–Polanyi 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.
|Year of publication:||
|Authors:||BELELLI, PATRICIA G. ; CASTELLANI, NORBERTO J.|
Surface Review and Letters (SRL). - World Scientific Publishing Co. Pte. Ltd., ISSN 1793-6667. - Vol. 15.2008, 03, p. 249-259
World Scientific Publishing Co. Pte. Ltd.
|Subject:||Olefin adsorption and reaction | Pd(111) surface | DFT calculations|
|Type of publication:||Article|
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