Graduation Year
2024
Document Type
Master's Thesis
Degree
Master of Science
Program
Biological Science
Program Director
Meredith Protas, PhD
First Reader
Randall Hall, PhD
Second Reader
Christine Koh, PhD
Abstract
Environmentally persistent free radicals (EPFRs) are a new class of pollutants known to damage the lungs and heart, as well as catalyze the formation of toxic compounds such as dioxins and furans. EPFRs are known to form on metal oxide nanoparticles’ surface, including iron (III) oxide, and within cation-rich clays. Plane-wave based ab initio computational methods were used to study the mechanism of formation of EPFRs on the 0001-iron terminated surface of iron (III) oxide, as well as the aqueous interlayer of montmorillonite clay. Phenol was used as the precursor to EPFRs. A mechanism for the formation of the EPFR was determined for both systems, suggesting that the hydrogen atom migrated from the phenol to the metal oxide surface and clay interlayer, which resulted in a more stable state in both systems.