Date Approved

1-26-2024

Embargo Period

1-26-2024

Document Type

Thesis

Degree Name

Master of Science (M.S.) Pharmaceutical Sciences

Department

Chemistry and Biochemistry

College

College of Science & Mathematics

Advisor

Erik Hoy, Ph.D.

Committee Member 1

Amos Mugweru, Ph.D.

Committee Member 2

Kandalam V. Ramanujachary, Ph.D.

Keywords

metal alloys, glucose sensing

Subject(s)

Electrocatalysis; Electrochemical sensors

Disciplines

Computational Chemistry | Materials Chemistry | Medicinal-Pharmaceutical Chemistry

Abstract

In pharmaceutical and medicinal chemistry, metals and metal alloys often receive less attention compared to biological or organic compounds due to many factors including toxicity in the body for drug development or the cost of these metals. However, metals can play an important role in pharmaceuticals, having an impact on original cancer drugs, such as platinum used for head and neck tumors. Electrocatalysis is also another topic that receives less attention over topics such as chromatography in pharmaceuticals due to its potential toxic catalysts and voltages that could be harmful to the body. Electrocatalytic sensors can play an important role in pharmaceuticals by measuring concentrations of biomolecules. In this case, an electrocatalytic reaction was studied, catalyzing CO2 into DMC for laboratory purposes. This electrocatalytic reaction used an Au/Pd slab catalyzing CO2 to DMC while determining its mechanism computationally. With the knowledge of sensors and metal alloys, potential glucose sensors were studied with three different types of Nickel Phosphides (NiPs) to determine how effective each is in sensing applications based on the metal content, binding energies, Fermi energies, and binding of other biomolecules in blood. This work was fully computational, with a checkerboard Au/Pd slab being efficient for CO2 electrocatalysis and Ni3P being the most desirable glucose sensor out of all three. The software consists of Schrodinger, Quantum Espresso, and the Amsterdam Modeling Suite.

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