With the increasing dependence on fossil fuels, more sustainable fuel sources are needed to keep up with this high demand along with reducing fossil fuel dependence. Fuel cells are just one of the capable methods to efficiently generate energy. Fuel cells use hydrogen and oxygen gas reactions to form water and produce electricity that is able to be used as energy. The required hydrogen gas must be generated from hydrogen containing molecules in order to support the alternative fuel source. Sustainable hydrogen gas generation is possible by using a dehydrogenation reaction to break down carbohydrates, alcohols and other biomolecules that are found in plant material. This reaction uses a metal catalyst to facilitate the breaking of C-C, C-H and O-H bonds contained in different compounds. Previous research by Dana Clark investigated mechanisms for C-C bond cleavage of different hydrocarbons and alcohols reacting on a model planar rhodium catalyst surface using density functional theory (DFT) computational methods. However, the experimental metal catalyst is not perfectly planar and contains a variety of steps and kinks along the catalyst surface. This project focuses on the C-C bond cleavage reactions of hydrocarbons and alcohols over a stepped lattice surface using DFT to compare to mechanisms over a planar catalyst surface to gain an enhanced understanding of the reactivity of experimental catalysts for dehydrogenation.
