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.

Available for download on Sunday, March 28, 2027

Share

COinS