Browsing by Author "Do, Quan K."
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Item Exploring the Efficacy of Single-Atom Alloy Catalysts for the Haber-Bosch Process(2017-10-12) Mai, Cindy; Do, Quan K.; Wang, ShengguangThe Haber-Bosch process is used for the production of ammonia from gaseous nitrogen and hydrogen through the reaction N2 + 3H2 → 2NH3. Ammonia is used in fertilizer and its production uses approximately 2% of the world’s energy. Our Goals. To break or circumvent the established BEP trendlines and design a novel catalyst that supersedes existing ones through density functional theory (DFT). To design an inexpensive single atom alloy that optimizes N2 dissociation. To quantify the improvement of these single atom alloys over Ru(0001) using microkinetic modeling (MKM). Conclusions. Mo-promoted Co(0001) single atom alloy catalysts show markedly improved performance over conventional ruthenium catalysts and the industrially-used iron catalysts. Single atom alloys can be used to break the BEP trendlines in a variety of catalysis applications, including the Haber-Bosch process. Microkinetic modeling is a powerful tool that can predict results for a wide variety of systems of reactions.Item Theoretical and Experimental Exploration of Transition Metals as Hydrogen Storage Materials with Catalytic Dehydrogenation Activity(2016-05) Do, Quan K.; Grabow, Lars C.; Epling, William S.; Ruchhoeft, PaulThe direct conversion of readily-available methane into useful chemicals is limited due to the molecule’s symmetry and strong C-H bonds. In this thesis, the direct upgrade of methane to desirable higher hydrocarbons is sought. Presently, the most studied method for the upgrade of methane is the oxidative coupling of methane. However, this method has failed to yield an economically viable process due to poor carbon selectivities, which result from the over-oxidation of the reactive CH3 intermediate into CO and CO2. To avoid over-oxidation, the use of hydride-forming metals is explored to catalytically cleave the C-H bond, abstract hydrogen, and form C2 species in the absence of oxygen. Theoretical and experimental results show that five early transition metals can form metal hydrides and activate the C-H bond of methane. The understanding gained through this thesis builds the foundation for future work on the utilization of metal hydrides in important reactions.