Abstract

Combatting climate change requires affordable and carbon neutral energy sources. Hydrogen powered fuel cells have shown potential for filling this role but currently, the most affordable source of hydrogen originates from a carbon positive source. Extracting hydrogen from renewable organic matter using metal catalysis is a way to obtain hydrogen gas for fuel cells in a carbon neutral manner. However, a dehydrogenation catalyst that is competitive with the carbon positive process has not yet been found. To try to find a competitive catalyst, organic molecule decomposition reactions have been researched computational investigations of platinum catalysis over many different surface geometries of platinum. Since rhodium is in the same noble metal group as platinum and there is little data concerning its dehydrogenation capabilities, it was studied to elucidate its’ potential as a dehydrogenation catalyst. The free energies for dehydrogenation reactions were calculated using the Vienna Ab-Initio Simulation Package to model ethanol and rhodium interactions over many locations on the catalytic surface. For this study, the research group looked at the (653) (kinked) surface’s dehydrogenation reaction energy for the first time. The reaction energy for this surface was found to be lower than that of the (211) surface, which is currently the most efficient rhodium dehydrogenation catalyst. This study also discovered that when predicting dehydrogenation energy for a rhodium surface, the surface’s Miller index is the defining characteristic that will determine the reaction energy, instead of the local surface features of a metal catalyst.

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