Date of Graduation
Bachelor of Science in Mechanical Engineering
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.
Density Functional Theory, Graphene, Gas Sensors, Palladium, Hydrogen, Quantum ESPRESSO
Kulkarni, Sameer, "Modelling Palladium Decorated Graphene using Density Functional Theory to Analyze Hydrogen Sensing Application" (2019). Mechanical Engineering Undergraduate Honors Theses. 86.
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