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Catalysts for chemical and fuel production

The simultaneous mitigation of carbon dioxide and methane emissions in the atmosphere and utilization of these greenhouse gases to produce commodity chemicals and fuels is an essential step towards securing the United States' energy future. These greenhouse gases are produced as the byproducts of industrial processes, including the water-gas shift, ammonia production, and coal combustion. Several technologies, including solar energy harvesting and conversion, provide an attractive means towards carbon independence, but they are not currently economically viable on a global scale. We are studying mechanisms for activating carbon dioxide and methane, using thermal and photochemical routes promoted by multifunctional catalysts. We are also investigating alternative routes for chemical production, including olefin metathesis.

Heterogeneous catalyst design will be guided by theoretical and computational studies using ab initio modeling, which will explore the activation of C-H bonds on metal and transition metal oxide clusters. The theoretical studies will provide estimates of kinetic parameters for the adsorption of gas-phase reactants on different metal and metal oxide structures, which will then be tested and "tuned" in an iterative process based on experimental kinetic adsorption data on different nanoparticles, obtained via nonsteady-state experiments using the temporal analysis of products (TAP) approach. The most promising catalyst configurations will be tested in microreactors, and optimal reaction conditions for maximum yield will be determined to construct largescale reactor models. The unique integration of theoretical, computational and experimental approaches will serve as a foundation for presenting a strategy on industrial-scale catalyst development with improved yield and selectivity.

Portions of this work are performed in collaboration with Professors Milorad Dudukovic, John Gleaves, Gregory Yablonsky (SLU), and Moshe Sheintuch (Technion), and funded in part by the Consortium for Clean Coal Utilization. Subsequent work on selective methane oxidation is funded by the National Science Foundation.

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