With the increasing dependence on fossil fuels, alternative and more sustainable fuel sources are needed to help keep up with this high demand while reducing fossil fuel dependence. Fuel cells are one possible method to efficiently generate energy. Fuel cells use hydrogen and oxygen gas reactions to form water and produce electricity as energy. The required hydrogen must be generated from hydrogen containing molecules to support the alternative fuel source. Sustainable hydrogen gas generation is possible via the breakdown of carbohydrates, alcohols and other biomolecules in plant material by using a metal catalyst to facilitate breaking C-C, C-H and O-H bonds in the reaction. Previous research used computational methods to investigate the mechanism of C-C bond cleavage of different hydrocarbons and alcohols on a rhodium catalyst modeled by a flat lattice structure. However, the experimental metal catalyst is not perfectly flat and likely contains a variety of steps and kinks at the catalyst surface1. This project focuses on carbon-carbon bond cleavage reactions of hydrocarbons and alcohols that will be investigated over a stepped lattice surface using density functional theory (DFT) and compared to the mechanism over a flat catalyst surface.
