Date of Graduation

5-2019

Document Type

Thesis

Degree Name

Bachelor of Science in Mechanical Engineering

Degree Level

Undergraduate

Department

Mechanical Engineering

Advisor/Mentor

Wejinya, Uche

Committee Member/Reader

Millet, Paul

Abstract

Graphene is an exciting new material with many promising applications. One such application of graphene is gas sensing, when adsorbed with transition metals, notably Palladium. Therefore, it is of paramount importance to have appropriate ab initio calculations to calculate the various properties of graphene under different adsorbates and gasses. The first step in these calculations is to have a functioning base Density Functional Theory (DFT) model of pristine graphene decorated with Palladium. The computational methods described in this paper has yielded results for pristine graphene that have been confirmed many times in previous experimental and theoretical studies. Future work needs to consider different concentrations of H2, Van der Waals correction, band graph calculations, and establishing a standardized set of parameters.

Keywords

Density Functional Theory, Graphene, Gas Sensors, Palladium, Hydrogen, Quantum ESPRESSO

Available for download on Saturday, April 25, 2020

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