Publication: Theoretical insight into selectivity and catalytic activity of γ-(Al2O3) supported Ir(CO)2 complex for 1,3-butadiene partial hydrogenation
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KU-Authors
KU Authors
Co-Authors
Akgul, Deniz
Ince, Deniz
Kozuch, Sebastian
Aviyente, Viktorya
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Abstract
Selective 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.
Source
Publisher
Elsevier
Subject
Chemistry, physical
Citation
Has Part
Source
Molecular Catalysis
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DOI
10.1016/j.mcat.2024.114365