Transition states energies for catalytic hydrodesulfurization reaction in Co9S8/MoS2 theoretical interface using computer-assisted simulations

represents the surface reaction mechanism for the hydrodesulfurization (HDS) reaction of dibenzothiophene (DBT) on molybdenum-molybdenum (Mo, Mo) site of the Co9S8/MoS2 catalyst. This reaction mechanism shows the key steps for the HDS reaction that consist of the hydrogen activation (stage 1, first structure), the C-S bond scission of the DBT molecule (stage 2, second structure), the formation of the biphenyl molecule after sulfur removal (stage 8, second structure) and the release of hydrogen sulfide from the surface of the Co9S8/MoS2 interface model (stage 10, second structure).138