Study on mechanism of catalytic hydrogenation of quinoline using quantum chemistry

The adsorption process of quinoline over sulfur-molybdenum-nitrogen catalyst surface with different lattice defect of sulfur atoms was simulated using the molecular dynamics method. The adsorption capacity of quinoline over the sulfur-molybdenum-nitrogen catalyst surfaces with different lattice defects of sulfur atoms and the activity of the adsorbed quinoline were determined. The variations of total potential energies via hydrogen-carbon distances and reaction activation energy can be obtained through establishing hydrogenation coordinates, provided that the hydrogen atom attacks quinoline molecule and programming with Visual Basica to control moving step of hydrogen atom along the hydrogenation coordinates. The activity of catalyst can be efficiently derived. Furthermore, the minimum reaction activation energy can be obtained, and the effects of structures of sulfur-molybdenum-nitrogen catalyst surface on the catalyst activity would be known. The results from the above method are in good agreement with the experimental data. The analysis shows that the more the defect of sulfur atom in the lattice, the easier the combination of reactant with nitrogen atom in the activity center. The easier the reactant is activated, the less the needed activity energy in the reaction will be.