Abstract
The effects of functional ionic liquids (ILs) on desulfurization of fuel oil are investigated using a density functional theory approach. The spatial and averaged density distributions of heterocyclic sulfur compounds around different ILs are quantitatively described to analyze the influence of the chemical component and architecture of ILs on the excess adsorption. Meanwhile, the solubilities of sulfur compounds in different ionic liquids and the IL–oil interfacial tensions are determined based on the corresponding density distributions. Some predicted results are generally in agreement with the available experimental data. Accordingly, four kinds of functional ILs containing different transition metals are designed with improved desulfurization efficiencies over all available ILs.
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