Metal organic frameworks provide a unique opportunity for catalysis at metal ions in the framework with isolated and well-defined geometries. Furthermore, bimetallic MOFs that are isostructural with their monometallic counterparts can be investigated to understand the role of the second metal in promoting activity. CuRh bimetallic MOFs are active for gas phase propylene hydrogenation whereas the pure Cu counterpart has no activity. We have performed an in-depth computational study of the reaction mechanism based on density functional theory and multiconfigurational wave function theory methods. Different reaction channels have been examined and compared with the channels of the isostructural Rh(II) acetate complex that catalyzes the same reaction. The computational results, together with X-ray photoelectron spectroscopy (XPS) experiments provide the mechanistic details of the reaction under study.<br/>

Computational studies of Rh-containing isolated sites in bimetallic metal-organic frameworks for hydrogenation reactions

2019 Fall National Meeting

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