DOI
https://doi.org/10.25772/JFE8-X589
Defense Date
2017
Document Type
Thesis
Degree Name
Master of Science
Department
Physics and Applied Physics
First Advisor
J. Ulises Reveles
Abstract
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.
Rights
© The Author
Is Part Of
VCU University Archives
Is Part Of
VCU Theses and Dissertations
Date of Submission
5-12-2017