Solvent and Dispersion Effects on the Hydrodeoxygenation of Acetic Acid on a Pd(111) Model Surface Public Deposited


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  • Increased dependence on fossil fuels and concerns of anthropogenic climate change have led to increased interest in alternative energy sources. Liquid fuels derived from renewable raw materials have gained attention in recent years due to their similarity to petroleum-based fuels. Biofuels derived through hydrodeoxygenation have been found to be one of the most promising methods, but the reaction pathways remain difficult to isolate due to the water-gas shift reactions. In this study, density functional theory (DFT) was used to investigate the effect of solvent interactions and dispersion forces on the hydrodeoxygenation of acetic acid over a Pd(111) model surface. The adsorption energy and reaction energies of the hydrodeoxygenation reaction were calculated. The inclusion of dispersion forces was found to strengthen the adsorption of selected intermediate species. Solvent interactions were found to increase the reaction energies of all predicted reaction pathways.
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