Issues related to the burning of fossil fuels have prompted a world-wide search for clean and sustainable alternative fuel sources in the 21st century. Hydrogen powered fuel cells show great promise among the most recent alternatives due to their fuel efficiency and remarkably low emission levels. However, as hydrogen gas is not abundant in the atmosphere, it is mostly generated via steam reforming (SR) of natural gas, which is a nonrenewable resource. Instead, SR of organic materials from plants, such as sugars and alcohols, is a more sustainable way to produce hydrogen gas for use in fuel cells. The heterogeneous catalytic reactions that occur in SR are still being intensively researched in order to improve the process’ efficiency and viability. This study uses computational chemistry to investigate potential trends in the cleaving of C-C double bonds in simple alcohols by comparing results of reactions taking place over a Rhodium (111) planar surface to the findings of a previous research that looked at reactions over a stepped Rh (211) surface. Density functional theory (DFT) calculations were performed using the software Vienna Ab-Initio Simulation Package (VASP). Preliminary results are currently being evaluated.
