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Wednesday, April 26 • 8:30am - 10:00am
Investigation of periodic trends in catalytic activity for O-H and C-H bond cleavage of ethanol by periodic density functional theory

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Steam reforming reactions that generate hydrogen from biomolecules using a non-precious metal catalyst are becoming ever more valuable as the need for sustainable energy production processes increase. Thirteen transition metals were examined for their catalytic ability in ethanol dehydrogenation reactions: Ag, Au, Cd, Co, Cu, Fe, Ir, Ni, Pd, Pt, Rh, Ru, and Zn, which includes both precious metal and non-precious metal catalysts. The reactions were examined using periodic density functional theory models of the catalyst surface as a (111) surface and (211) surface plane and reaction energies were calculated after a multi-step geometry optimization of the surface-adsorbate system. Optimum geometries and reaction energies were determined for C-H and O-H cleavage reactions over all metals to investigate periodic trends in catalytic activity. Trends in C-C and C-O bond distances of ethanol and its dehydrogenation products, as markers of changes in intramolecular bonding, and trends in ΔEC-H and ΔEO-H reaction energies were examined and will be presented.


Wednesday April 26, 2017 8:30am - 10:00am
Concourse - Wilma Sherrill Center

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