The nitrogenous aromatic compounds such as quinoline in coal-based crude oil not only generate photochemical smog, but also inhibit the activity of catalyst to a certain extent. The hydrodenitrogenation (HDN) mechanism of quinoline including hydrogenation and ring opening was investigated by using the density functional theory (DFT) on the MoP(010) surface. The favorable pathway is that quinoline generates 1,2,3,4-tetrahydroquinoline (THQ1) through hydrogenation, and then undergoes CN bond cleavage through the Hoffman elimination mechanism (E2). In addition, the effect of S in coal-based crude oil on quinoline HDN was also investigated. The introduction of S leads to the transfer of more electrons from the uppermost surface of MoP(010) to the S, which improves the HDN activity for the MoP(010) surface by reducing the hydrogenation energy barrier for the quinoline to THQ1. The microkinetic analysis indicates that the actual temperature (650 K) is more favorable for the HDN of quinoline on the MoP(010) surface.

煤基原油中喹啉等含氮芳香族化合物不仅会产生光化学烟雾，还会在一定程度上抑制催化剂的活性。通过在 MoP(010) 表面上使用密度泛函理论 (DFT) 研究了喹啉的加氢脱氮 (HDN) 机制，包括加氢和开环。有利的途径是喹啉通过加氢生成1,2,3,4-四氢喹啉（THQ1），然后进行C通过霍夫曼消除机制 (E2) 进行 N 键断裂。此外，还考察了煤基原油中S对喹啉HDN的影响。S 的引入导致更多电子从 MoP(010) 的最上表面转移到 S，这通过降低喹啉对 THQ1 的氢化能垒来提高 MoP(010) 表面的 HDN 活性。微观动力学分析表明实际温度（650 K）更有利于喹啉在MoP（010）表面的HDN。