Molecular Simulation Study on Intrinsic Order of Interaction between Single Slab of Active Phase and Al-Si Support in HDS Catalysts

摘要

Molecular mechanics and quantum mechanics simulations,as molecular simulation methods,were performed to investigate the effects of different surfaces,the promoter Co/Ni,the active phase of MoS2 or WS2,the content of Si and other factors on the order of interaction between the MoS2(WS2) single slab and the support surface.The influence of Si content was studied by molecular mechanics,and an advantageous Si content was found.Various surfaces,promoters and active phases also played an important role in the interaction between the support surfaces and active phases,and some significant trends were found out.Quantum mechanics simulation was performed to study the possible effect of electrostatic interaction between the support and the active phase,upon which the calculations suggested that the existence of a favorable Si content was possible.The electronic effects of Co/Ni promoter and the intensity of Co/Mo/Ni/W/Li/Al/Si species bonded to the alumina support were also investigated by quantum mechanics,and it was found that the different electronic effects of Co and Ni might bring forth some obvious influences on the interaction between the support and the active phase.And the results of comparing the intensity of Co/Mo/Ni/W/Li/Al/Si species bonded to the support can also explain the different interaction intensity in various catalyst systems.