Exploration of Reaction Pathways in Glycerol Electro-Oxidation on β-Nickel Oxyhydroxide Surface Using Computational Simulations
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Authors
Cicciarella, Rosa Danielle
Date
2024-06-21
Type
thesis
Language
eng
Keyword
electro-oxidaton , glycerol , electrocatalyst , NiOOH , nickel oxyhydroxide
Alternative Title
Abstract
Every year, billions of litres of glycerol are produced as a by-product during the manufacturing of biodiesel, raising environmental and economic concerns. The market demand for glycerol is low and there is a need for a safe, efficient, and highly customizable way to repurpose this waste product. This research uses computational simulations to investigate how the glycerol electro-oxidation reaction (GEOR) on a β-NiOOH surface can be used to transform glycerol into value-added products. Quantum chemical calculations were performed, utilizing density functional theory with Hubbard and dispersion corrections, and a planewave basis set to obtain the energies of each product relative to glycerol. The work was conducted with and without the presence of a bismuth adatom on the surface; findings suggest that bismuth lowers the relative energy of most reaction steps and highly favours the formation of pyruvaldehyde, lactate, and glycerate products. Charge density difference isosurface plots were also used to provide mechanistic insight into the reactions occurring and the stability of products.
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Attribution-NonCommercial-NoDerivatives 4.0 International
ProQuest PhD and Master's Theses International Dissemination Agreement
Intellectual Property Guidelines at Queen's University
Copying and Preserving Your Thesis
This publication is made available by the authority of the copyright owner solely for the purpose of private study and research and may not be copied or reproduced except as permitted by the copyright laws without written authority from the copyright owner.
Attribution-NonCommercial-NoDerivatives 4.0 International