Exploration of Reaction Pathways in Glycerol Electro-Oxidation on β-Nickel Oxyhydroxide Surface Using Computational Simulations

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Cicciarella, Rosa Danielle
electro-oxidaton , glycerol , electrocatalyst , NiOOH , nickel oxyhydroxide
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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