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Metal-organic framework nodes as nearly ideal supports for molecular catalysts: NU-1000- and UiO-66-supported iridium
Dong Yang, Samuel O Odoh1, Timothy C Wang2
1‡Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
Abstract:
Metal-organic frameworks with Zr6 nodes, UiO-66 and NU-1000, were investigated as supports for Ir(CO)2 and Ir(C2H4)2 complexes. A single bonding site for the iridium is identified on the nodes of NU-1000, whereas two sites are identified on UiO-66, although at low iridium loadings only one site is occupied. Density functional theory calculations provide structural results that are in good agreement with infrared and X-ray absorption fine-structure spectra. The reactivity of node-supported Ir(CO)2 with C2H4 and the catalytic activity and selectivity of the species initially present as Ir(C2H4)2 for ethylene hydrogenation and dimerization were investigated both experimentally and computationally and shown to be strongly influenced by the node.
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