A THEORETICAL STUDY OF UNSATURATED OLEFIN HYDROGENATION AND ISOMERIZATION ON Pd(111)
PATRICIA G. BELELLI
NORBERTO J. CASTELLANI
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
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