Professor Laura Gagliardi delivered an A3MD Distinguished Seminar entitled: “Theoretical and Computational Challenges in Modeling MOF-Based Catalysis and Water Harvesting”
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 collaboration with experimentalists, we try to understand the activity of MOF-based catalysts 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 poses enormous challenges from a theoretical and computational perspective. I will describe our latest results in modeling light-alkane hydroxylation over Fe-based MOFs. I will also describe our combined computational and data-science approach to explore MOFs quantum-chemical properties.