Hydrogenation of edible oil over Pd catalysts: A combined theoretical and experimental study

Three Pd planes and cis-4-decene (Figure) were modeled in order to study the cis/ trans isomerization and full hydrogenation of oleic acid. Two different reaction pathways were studied: Horiuti–Polanyi and adsorbed monoyne-mediated mechanism. The systems were studied out using molecular mechanics an...

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Published in:Journal of molecular catalysis. A, Chemical Chemical, 2005-08, Vol.237 (1), p.67-79
Main Authors: Fernández, María B., Tonetto, Gabriela M., Crapiste, Guillermo H., Ferreira, María L., Damiani, Daniel E.
Format: Article
Language:English
Subjects:
Catalysis
Chemistry
EHMO
Exact sciences and technology
General and physical chemistry
Hydrogenation
Ion-exchange
MM2
Palladium
Sunflower oil
Surface physical chemistry
Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
trans-Isomers
Zeolites: preparations and properties
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Summary:Three Pd planes and cis-4-decene (Figure) were modeled in order to study the cis/ trans isomerization and full hydrogenation of oleic acid. Two different reaction pathways were studied: Horiuti–Polanyi and adsorbed monoyne-mediated mechanism. The systems were studied out using molecular mechanics and Extended Hückel calculations. The studies demonstrated that both mechanisms are possible on the Pd planes, but the monoyne-mediated mechanism is always energetically more exothermic. ▪ Studies on the hydrogenation of sunflower oil on supported Pd catalysts were performed. The reaction was investigated at 373 K and 413.5 kPa using a semi batch reactor. The adsorption of oleic acid on Pd surface was modeled. The metal catalyst was represented by three low index planes while the oil by cis-4-decene. Besides, two different mechanisms were studied for the cis/ trans isomerization and full hydrogenation of the oleic acid: Horiuti–Polanyi and adsorbed monoyne-mediated mechanism. The cis-4-decene model and all the subsequent reaction structures were conformationally studied by molecular mechanics (MM2). The more stable conformations were used as input for extended Hückel like calculations. The theoretical studies show that the selected mechanisms were energetically possible on the Pd planes, however the monoyne-mediated mechanism was more exothermic.
ISSN:1381-1169
1873-314X
DOI:10.1016/j.molcata.2005.04.047