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

MARÍA B. FERNÁNDEZ, GABRIELA M. TONETTO, GUILLERMO H. CRAPISTE, MARÍA L. FERREIRA AND DANIEL E. DAMIANI

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Año: 2005 vol. 237 p. 67 - 79

1381-1169

Studies on the hydrogenation of sunflower oil on supported Pd catalysts were performed. The reaction was investigated at 373K and413.5 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 H¨uckel 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. 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 H¨uckel 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.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 H¨uckel 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.