Defense Date


Document Type


Degree Name

Master of Science


Physics and Applied Physics

First Advisor

J. Ulises Reveles


A detailed theoretical study of the gas phase reactivity of copper cation (Cu+) with CO, H2O, O2, N2 and their mixture was performed and compared to experimental results to determine the ability of Cu+ to act as a low-temperature catalyst for CO oxidation. It was found that Cu+ binds strongest to CO, followed by H2O, N2, and O2, strongly interacting with each species until reaching saturation at a maximum of four ligands. It was also found that a single Cu+ cannot by itself activate the O2 molecule as small copper cluster anions can, leading to CO2formation Nevertheless, since moisture and impurities on the surface of a catalyst can modify its chemical activity, it is important to understand at the atomic level the interaction between the active site (Cu+) and the binding molecules in order to help to identify intermediates and key reaction steps that control the reactivity and catalytic activity.


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