Presentation Title

Environmentally Persistent Free Radicals on an Iron (III) Oxide Surface

Location

Online - Session 3A

Start Date

4-21-2021 1:50 PM

Major Field of Study

Chemistry and Biochemistry

Student Type

Undergraduate - Honors

Faculty Mentor(s)

Randall Hall, Phd

Presentation Format

Oral Presentation

Abstract/Description

Environmentally persistent free radicals (EPFRs) are a new class of pollutants known to damage the heart and lungs, as well as catalyze the formation of toxic compounds such as dioxins and furans. Ab initio computational methods were used to study the mechanism of formation of EPFRs on the 0001-iron terminated surface of iron (III) oxide. The clean surface was used to create a room temperature (RT) surface, while an oxygen vacancy was created to simulate high temperature (HT) models. The phenoxyl radical and its monochlorinated variants were used as the precursors to EPFRs. The minimum-energy geometries of the RT surfaces showed binding of the radical to a single iron, and transfer of approximately a quarter of an electron from the surface to the radical. The minimum-energy geometries of the HT surfaces showed binding to three irons, with net transfer of between 0.4 and 0.5 electrons to the phenoxyl radical.

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Apr 21st, 1:50 PM

Environmentally Persistent Free Radicals on an Iron (III) Oxide Surface

Online - Session 3A

Environmentally persistent free radicals (EPFRs) are a new class of pollutants known to damage the heart and lungs, as well as catalyze the formation of toxic compounds such as dioxins and furans. Ab initio computational methods were used to study the mechanism of formation of EPFRs on the 0001-iron terminated surface of iron (III) oxide. The clean surface was used to create a room temperature (RT) surface, while an oxygen vacancy was created to simulate high temperature (HT) models. The phenoxyl radical and its monochlorinated variants were used as the precursors to EPFRs. The minimum-energy geometries of the RT surfaces showed binding of the radical to a single iron, and transfer of approximately a quarter of an electron from the surface to the radical. The minimum-energy geometries of the HT surfaces showed binding to three irons, with net transfer of between 0.4 and 0.5 electrons to the phenoxyl radical.