Study of γ-Alumina-Supported Hydrotreating Catalyst: I. Adsorption of Bare MoS2 Sheets on γ-Alumina Surfaces

We herein report on the PW-DFT study of molybdenum disulfide catalyst supported on γ-alumina. An Mo4S8 sheet, in a complete periodical environment, was docked to three surfaces of alumina. We found that the alumina surface controlled the orientation and the morphology of MoS2 sheets. The results show that for all alumina surfaces the Mo-edge- and Mo−S-edge-adsorbed MoS2 sheets are the most stable configurations.