Catalysis Club of Chicago

Member-North American Catalysis Society

November 10, 2020

NOTE — This is a Tuesday evening meeting….

Prof. Laura Gagliardi
University of Chicago

Theoretical and Computational Challenges in Modeling MOF-Supported Catalysis
INSTRUCTIONS — Teleconferencing

Abstract: 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 transition-metal 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.

Bio: Laura Gagliardi is the Richard and Kathy Leventhal Professor of Chemistry and Molecular Engineering at the University of Chicago. She is known for her work on the development of electronic structure methods and their use for understanding complex chemical systems. She earned her Master of Science degree in chemistry at the University of Bologna in 1992 for which she was awarded ‘Toso Montanari’ for the student with the highest-mark graduation in chemistry. She earned her Ph.D. at the same university in 1997. She was a postdoctoral research associate at the University of Cambridge from 1998 to 1999. Laura is director of the DOE EFRC Inorganometallic Catalyst Design Center since 2014 as well as director of the Chicago Center for Theoretical Chemistry since 2020. Her research focuses on the development of electronic structure methods and their use for understanding complex chemical systems. These systems have practical applications in terms of sustainability and nuclear waste management. Her work with theoretical chemistry also showed that a certain form of uranium forms quintuple bonds, which changed the way chemists view interactions between metal atoms. Her work has been cited in over 19,500 publications