Effects of titania coatings on hydrodesulfurization catalysts: Insights from first-principles calculations

To establish guidelines for the development of high activity hydrodesulfurization catalysts, first-principles calculations were carried out with Al₂O₃ as the catalyst support and MoS₂ as the supported metal species, focusing on the TiCh coating and support-metal interaction. MoS₂ clusters were modeled on the surfaces of Al₂O₃ and Tio₂ and the adsorption energy was calculated. TiCh showed stronger interaction with MoS₂ than Al₂O₃. MoS₂ clusters were also modeled on Al₂O₃ supports coated with thin films of TiCh, and the adsorption energy was calculated. Adsorption energy depended on the number of stacked film layers, suggesting that thin film thickness can be optimized. An amorphous Al₂O₃ support model was created to approach the real surface state and adsorption calculations were performed. The adsorption energy was higher than with a crystalline support, and the presence of sites where more stable adsorption would occur was confirmed [1].