1. CISTAR: NSF Center for Innovative and Strategic Transformation of Alkane Resources

The goal of this engineering research center (ERC) is to create a transformative engineered system to convert light hydrocarbons from shale resources to chemicals and transportation fuels in smaller, modular, local, and highly networked processing plants. For more details, click here to visit the center website

2. Design of Selective Oxidation Catalysts using Transition Metal Zeolites

Zeolites exchanged with transition metals, such as copper and iron, are known to catalyze a range of oxidation reactions, including partial methane oxidation. The transition metal active site complexes that are formed depend on zeolite structural properties such as Al density and proximity, as well as the conditions used for metal exchange and subsequent gas-phase activation treatments. This research combines synthetic manipulation of zeolitic materials, experimental characterization to probe the metal active sites involved in selective oxidation reactions, and theoretical calculations to corroborate and connect with experimental findings.

• Rajamani Gounder: Experimental synthesis, characterization and kinetic measurements
• Jeffrey Miller: Experimental kinetics and spectroscopic measurements
• William Schneider (University of Notre Dame): DFT calculations, AIMD simulations

3. Multiscale Design of Active Sites and Crystal Morphology in Zeolites for Precise Catalytic Transformations

Bronsted acidic zeolites are remarkably diverse in structure and composition, beyond shape selective phenomena that are dictated by their framework topology. Manipulation of synthetic conditions and precursors allows for the modification of these catalysts with site-level and atomic-level precision. This project aims to build synthesis-structure-function relations to describe and predict such site and atomic level properties, by combining experimental synthesis and characterization with computational modeling of interactions between zeolite frameworks and the structure-directing agents used to crystallize them. These model materials are used to interrogate the role of acid and metal site distribution on catalytic reactions of academic and industrial interest.

• Rajamani Gounder: Experimental synthesis, characterization and kinetic measurements
• William Schneider (University of Notre Dame): DFT calculations, AIMD simulations
• David Hibbitts (Florida): DFT calculations

4. NO_x Selective Catalytic Reduction for Automotive Exhaust Applications

Bronsted acidic zeolites are remarkably diverse in structure and composition, beyond shape selective phenomena that are dictated by their framework topology. Manipulation of synthetic conditions and precursors allows for the modification of these catalysts with site-level and atomic-level precision. This project aims to build synthesis-structure-function relations to describe and predict such site and atomic level properties, by combining experimental synthesis and characterization with computational modeling of interactions between zeolite frameworks and the structure-directing agents used to crystallize them. These model materials are used to interrogate the role of acid and metal site distribution on catalytic reactions of academic and industrial interest.

• Rajamani Gounder: Experimental synthesis, characterization and kinetic measurements
• Fabio Ribeiro: In-operando spectroscopy
• Jeffrey Miller: In-operando spectroscopy
• William Schneider (University of Notre Dame): DFT calculations, AIMD simulations

5. Low-Temperature Electrocatalytic Manufacturing of Essential Chemical Building Blocks

Electrocatalytic manufacturing of essential chemical building blocks could drastically reduce associated CO2 emissions by avoiding thermodynamic limitations of the thermal processing routes and by utilizing CO2-free energy from wind and solar. Electrochemical devices that are optimized for chemical processing reactions must be developed to achieve these benefits. This work aims to build the fundamental science necessary to realize this new paradigm of chemical processing by simultaneously developing new gas diffusion layer (GDL) technology, quantifying alkane reaction kinetics on electrocatalysts in aqueous environments, and discovering active and selective electrocatalyst materials with first principles calculations and data science techniques.

• Brian Tackett: Experimental electrocatalytic kinetic evaluation and electrochemical device testing
• Bryan Boudouris: Functional polymer synthesis for gas-diffusion layer development
• Rajamani Gounder: Kinetic and mechanistic analysis of electrocatalytic reactions
• Jeffrey Greeley: DFT calculations and data science material discovery
• Jeffrey Miller: Electrocatalyst synthesis and in-situ characterization