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Modeling catalysis to advance sustainable chemistry and chemical processes. Processes to capture carbon dioxide, to generate polymers from renewable feedstocks, and to more efficiently exploit shale gas products all have the potential to achieve substantially greater economies through the design and development of novel catalysts. Our work in this area is supported by the NSF Center for Sustainable Polymers, the DOE Inorganic Catalyst Design Center, and the DOE Nanoporous Materials Genome Center, and includes exploration of metal-organic frameworks (MOFs) as novel materials that can combine the best features of homogeneous and heterogeneous catalysis.
Molecular and material phenomena associated with solar energy devices. Harvesting solar photons and converting them efficiently into electrical current or solar fuels offers many opportunities for chemical modeling to play a role, including the design of dye chromophores, the optimization of charge transfer at interfaces and in materials and wires, and the design of catalysts that, e.g., split water or reduce carbon dioxide. We work in all of these areas to advance the development of solar technologies.
Theoretical characterization of small-molecule activation at transition-metal centers. Understanding the fundamentals of small-molecule activation (e.g., O₂, CO₂, N₂, and N₂O) is the first step on the road to the design of catalytic systems employing such substrates or co-catalysts. In many instances, biological metalloenzymes provide inspiration for systems based on earth-abundant transition metals, and we use chemical theory to explore the details of electronic structure in such systems, working closely with experimental collaborators to rationalize and exploit high-value reactivity.
Modeling remediation of environmental contaminants and chemical warfare agents. Cleaning up environments that have been contaminated with toxic chemicals — especially chemical weapons — is a high priority to restore the health of otherwise compromised ecosystems. We work with experimental groups to rationalize and improve the design of catalytic systems targeting toxic contaminants, in some instances again exploiting MOFs as novel technology platforms.
Of course, the most "up-to-the-minute" picture of the group's activities is best had by clicking the Publications button at left and perusing our most recent contributions to the literature.