There was a dearth of understanding regarding the mechanism of MPC catalyst activity and the creation of effective MPC catalysts for industrial low oxygen and high SO₂ concentration environments. Herein, Mo/Ni was utilized to modify the commonly used WVTiO_X catalyst to investigate the role and reaction mechanism of Mo/Ni in the MPC process. Mo/Ni doping greatly improved the MPC performance of the WVTiO_X catalyst, increased the number of Bronsted and Lewis acid sites on the surface, promoted surface active oxygen O_α ratio, and intensified metal oxide synergy. The TiO₂ (0 0 1) models of WVTiO_X and NiWVTiO_X catalysts were built, and the adsorption energies of NH₃, O₂, NO, C₆H₆, and C₇H₈ gaseous molecules on the surfaces of the two catalysts were calculated by density functional theory (DFT). The DFT and in situ DRIFTS results proved that NH₃-SCR process of the catalyst was mainly governed by the L-H mechanism, while the E-R mechanism also worked to a certain extent. The following are possible benzene and toluene oxidation pathways on NiWVTiO_X: C₆H₆ → C₆H₄O₂ → C₄H₂O₃ → CO₂ + H₂O and C₇H₈ → C₆H₅CH₂OH → C₆H₅CHO → C₆H₅COOH → C₄H₂O₃ → CO₂ + H₂O.

对于 MPC 催化剂活性的机理以及针对工业低氧和高 SO ₂浓度环境的有效 MPC 催化剂的创造缺乏了解。本文利用Mo/Ni对常用的WVTiO _X催化剂进行改性，研究Mo/Ni在MPC过程中的作用和反应机理。Mo/Ni掺杂极大地提高了WVTiO X催化剂的MPC性能_，增加了表面的Bronsted和Lewis酸位点的数量，提高了表面活性氧Oα比，增强了金属氧化物的协同作用。_{WVTiO X}和 NiWVTiO _X的 TiO ₂ (0 0 1) 模型搭建催化剂，利用密度泛函理论(DFT)计算了NH ₃、O ₂、NO、C ₆ H ₆和C ₇ H _{8气态分子在两种催化剂表面的吸附能。}DFT和原位DRIFTS结果证明催化剂的NH ₃ -SCR过程主要受LH机理支配，ER机理也有一定的作用。以下是 NiWVTiO _X上可能的苯和甲苯氧化途径： C ₆ H ₆ → C ₆ H ₄ O ₂ → C ₄H ₂ O ₃ → CO ₂ + H ₂ O 和 C ₇ H ₈ → C ₆ H ₅ CH ₂ OH → C ₆ H ₅ CHO → C ₆ H ₅ COOH → C ₄ H ₂ O ₃ → CO ₂ + H ₂ O .