Computational Analysis of Ethanol Dehydrogenation Reactions Occurring Over an Extended Stepped Catalytic Metal Surface, Alexis Herring, Dr. Sally Wasileski, Chemistry. As hydrocarbon fuel usage increases, so does the need for more renewable fuel sources. Pollutant greenhouse gases, such as water vapor, carbon dioxide, and methane, are released during the combustion of fossil fuels such as coal and natural gases. Hydrogen fuel, however, is a “clean” energy source in that it is a zero-emission fuel when it is reacted with oxygen in combustion or highly efficient fuel cell processes making it a more sustainable energy source for future generations. One way of synthesizing this from renewable plant based sources is by steam reformation whereby a simple hydrogen containing molecule, such as ethanol, may be cleaved in a dehydrogenation reaction over a metal catalyst. An ethanol dehydrogenation reaction will be studied to establish periodic trends using thirteen different metal interfaces over an extended unit cell on a stepped metal surface. Rhodium was the first surface investigated to observe this reaction and develop the computational model for stepped metal surfaces. Reaction energies were calculated using VASP (Vienna Abinitio Simulation Package) for DFT calculations and CrystalMaker for visualization.
