A Computational Examination of the Transition Metal Cation Assisted Decomposition of Acetic Acid

As the world’s reserve of fossil fuels continues to deplete, the need to investigate alternative means of fuel production continues to rise in global relevance. Whether alternative fuel production arises from an established means or from a new technology, it is necessary to explore all plausible options. Ideally, one would take an industrial waste product or environmental contaminant and convert it into a green fuel source. Doing so generates a usable fuel source while minimizing waste and contamination. One potential means of such fuel production is through the transition metal assisted decay of an organic molecule. Although numerous organic compounds produce gaseous fuels after decomposition, acetic acid has been identified as a prominent byproduct of industrial processes with the potential to yield a green fuel source. This thesis examines the Ni+ cation assisted decomposition of acetic acid into methanol and carbon monoxide.