Department of Chemical and Biological Engineering2024-12-2920242468-823110.1016/j.mcat.2024.1143652-s2.0-85198534673https://doi.org/10.1016/j.mcat.2024.114365https://hdl.handle.net/20.500.14288/23263Selective hydrogenation reactions of unsaturated hydrocarbons over metal oxide-supported transition metals like palladium, platinum, rhodium, or iridium complexes are common processes, but understanding the reaction mechanisms is still challenging, since the interactions between the reactants and the active center remain unclear. Herein, we have modeled the 1,3-butadiene hydrogenation mechanism in the presence of gamma-(Al2O3)2 supported iridium catalyst, initially present as [Ir(I)(CO)2]+. The origins of the selectivity and reactivity of the reduction reactions of butadiene to butenes has been elucidated by using density functional theory (DFT) within the framework of the energetic span model.Chemistry, physicalJournal article1273262100001Q241406