SESSION 1: CATALYSIS AND ADSORPTION IN MOFS
Theoretical and Computational Challenges in Modeling MOF-Supported Catalysts
Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States
Keywords: catalysis, density functional, multireference methods, oxidation, oligomerization
Metal-organic frameworks (MOFs) are versatile platforms with tunable properties ranging from high selectivity in gas separations, to catalytic activity for complex reactions, to unique magnetic properties. In the Inorganometallic Catalyst Design Center, we combine theory and experiment to understand the activity of transitionmetal catalysts supported on MOF nodes for reactions related to natural gas conversion, e.g., catalytic oligomerization of abundant C1, C2, and C3 hydrocarbons to longer congeners, or their selective oxidation to alcohols or other fuel molecules. Modeling these species can pose enormous challenges from a theoretical and computational perspective. I will describe our latest results for C–H bond activation by bimetallic oxide clusters deposited on Zr-based MOF nodes and light alkane hydroxylation over Fe-based MOFs.
 V. Bernales, M. A. Ortuño, D. G. Truhlar, C. J. Cramer, and L. Gagliardi, Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis, ACS Cent. Sci., 4, 5-19, 2018
 M. C. Simons, M. A. Ortuño, V. Bernales, C. J. Cramer, A. Bhan, and L. Gagliardi, C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level, ACS Cat., 8, 2864–2869, 2018
 J. G. Vitillo, A. Bhan, C. J. Cramer, C. C. Lu and L. Gagliardi Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal Organic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol, ACS Catal., 9, 2870–2879, 2019