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Wednesday, April 26 • 11:30am - 11:50am
Elucidation Of Trends In Ethanol Dehydrogenation Energies Over Various Miller Indices Rhodium Surfaces

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Ethanol dehydrogenation is a process that has a high potential to provide a carbon neutral source of hydrogen gas for use in fuel cells. This process involves the use of high temperatures and a catalytic metal to decompose the molecule into hydrogen gas and basic chemical precursors. However, the reactants and catalysts utilized by this process are not as cost efficient as obtaining hydrogen gas from carbon positive sources, mainly due to the high temperatures needed to carry out the catalysis and rare metals as catalysts. If the energy of reaction for creating hydrogen gas is lowered, the temperatures needed to carry out the reactions and thus the cost of production also go down. The Wasileski research group has computationally elucidated energy of reaction trends for dehydrogenation using periodic density functional theory when the reactants and catalyst makeup are altered, such as the type of primary alcohol fuel or the surface structure of the catalyst. From this data, the most favorable structure for ethanol dehydrogenation over a rhodium surface was the stepped 211 Miller index surface as compared to a planar 111 Miller index surface. In this research, a kinked 653 Miller index surface was tested and found to be in between the reaction energies for the 211 and 111 surfaces. From this finding, the current research project sets out to test additional kinked rhodium surfaces to elucidate how the overall and local surface structures affect trends in ethanol dehydrogenation catalysis.

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Wednesday April 26, 2017 11:30am - 11:50am
123 Zeis Hall