Abstract
The combustion of sulfur-containing fossil fuel releases harmful sulfur oxides, which are principal precursors of acid rain and photochemical smog. These hazardous by-products pose serious health and environmental consequences; therefore, there has been much interest in fuel cleaning technologies concerning sulfur content reduction. However, the existing desulfurization technologies, such as hydrodesulfurization, are no longer sufficient to meet current regulations on sulfur content. Currently, the fuel industry cleans naphtha with cobalt and molybdenum disulfide-based catalysts, but these are less effective in treating aromatic thiophene and its derivatives. This study investigated the adsorption of various organosulfur molecules on model gold and palladium nanocatalysts using density functional theory with natural bond orbital and energy decomposition analyses. This work demonstrated that the size and composition of the catalyst strongly influence adsorption. Additionally, the size and structure of the organosulfur molecules also seem to affect adsorption with the model bimetallic catalysts. Such understanding will guide improvements in catalyst selection and contribute to organosulfur chemistry.