Density functional theory calculations are performed to investigate the hydrodenitrogenation (HDN) mechanism of quinoline over different Ni-promoted MoS₂ edges. Based on the calculations, the hydrogenation and ring-opening reaction pathways are explored systematically, and the structure-activity relationship of different active sites is discussed in detail. In the hydrogenation reaction process, the 100% Ni-promoted M-edge and 50% Ni-promoted S-edge are favorable for the formations of 5,6,7,8-tetrahydroquinoline and 1,2,3,4-tetrahydroquinoline, respectively. Furthermore, the 100% Ni-promoted M-edge is more preferable for the generation of decahydroquinoline rather than the 50% Ni-promoted S-edge. In the denitrogenation reaction step, the 100% Ni-promoted M-edge is beneficial for the formation of ortho-propylaniline and 2-propylcyclohexylamine, while 50% Ni-promoted S-edge is only conducive to the formation of 2-propylcyclohexylamine. Therefore, it can be concluded that both hydrogenation derivatives and denitrogenation products exhibit strong dependence on the active phase morphology, meaning that multiple active sites can be involved in one catalytic HDN cycle.

进行密度泛函理论计算以研究喹啉在不同镍促进的MoS _2上的加氢脱氮（HDN）机理边缘。在此基础上，系统地探讨了加氢和开环反应的途径，并详细讨论了不同活性位的构效关系。在氢化反应过程中，100％Ni促进的M-edge和50％Ni-促进的S-edge有利于5,6,7,8-四氢喹啉和1,2,3,4-四氢喹啉的形成，分别。此外，对于产生十氢喹啉而言，100％Ni促进的M-边缘比50％Ni促进的S-边缘更优选。在脱氮反应步骤中，100％Ni促进的M-edge有助于形成正丙基苯胺和2-丙基环己胺，而50％Ni促进的S-edge仅有助于形成2-丙基环己胺。因此，