The Investigation of the Adsorption of Thiophene on NiMoS Surface: A Density Functional Theory Study

摘要

In the last decades, research on hydrotreating processes has regularly been played an essential role in producing clean transportation fuels based international fuel standards. Hydrodesulfurization is one of the most important process in petroleum refinery industry because the limits of sulfur concentration in fuels are currently below 10 ppm. Molybdenum sulfides promoted by nickel or cobalt have been widely used as hydrotreating catalysts for the removal of sulfur from oil fractions. To uncover the physical phenomena responsible for the adsorption of thiophene on the NiMoS active edge sites, the electronic structure of the recommended material is investigated by using density functional theory. The minimum energy of thiophene on the vertical configuration is in bridge S-Mo sites which is about -1.76 eV. In horizontal cofiguration however is in hollow site and is at about - 1.70 eV.