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. Heterogeneous catalysts, such as rhodium, are 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. Density Functional Theory (DFT) computational methods are used to investigate the heterogeneous catalytic reactions between the metal surfaces and alcohol molecules during the C-H and O-H bond cleavage. The structure of the experimental catalyst has both flat and stepped metal surface faces and it has been found that stepped surfaces are more reactive compared to flat surfaces for some reactions.1 The goal of this project is to investigate the O-H bond cleavage reactions of primary alcohols of varying chain length using DFT calculations over a stepped Rh (211) surface to compare to previous results of similar O-H cleavage reactions over flat Rh(111) surfaces.2
