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2015 Spring Symposium on Undergraduate Research and Community... has ended
Wednesday, April 22 • 11:05am - 11:25am
Computational Investigation of O-H Bond Cleavage Reactions of Primary Alcohols on Stepped Rhodium (211) Surfaces Using Density Functional Theory

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Proton-exchange membrane (PEM) fuel cells using hydrogen fuels can be used as an alternative to fossil fuel energy generation that produces harmful pollutions to environment during the combustion processes. However, hydrogen gas used in PEM fuel cells is not naturally abundant and must be generated from other hydrogen containing molecules. Catalysts, such as rhodium, are commonly used to facilitate breaking C-H and O-H bonds that go on to form hydrogen gas. Ideally, hydrogen fuels are obtained from sustainable resources such as primary alcohols that can be extracted from plants. The structure of the experimental catalyst has both planar and stepped metal surfaces and it has been found that stepped surfaces are more reactive compared to planar surfaces for some reactions. Density Functional Theory (DFT) computational methods are used to investigate reactions between the metal surfaces and alcohol molecules, including calculations of lowest energies and adsorption geometries. In this research, the O-H bond cleavages of primary alcohols of varying chain length from methanol to pentanol were investigated over Rh (211) surface using DFT calculations. Comparing to Lingerfelt’s results on the planar Rh(111) surface, it was found that the stepped surface reduces reaction energies for all of the primary alcohols, from methanol through pentanol. It was also found that, as the chain length increases, the reaction energy also increases on the stepped surface.


Wednesday April 22, 2015 11:05am - 11:25am
123 Zeis Hall