Multiple pollutants control of NO, benzene and toluene from coal-fired plant by Mo/Ni impregnated TiO2-based NH3-SCR catalyst: A DFT supported experimental study

作者：Chen, Yin; Chen, Zhuofan; Zhang, Chaoyue; Chen, Lin; Tang, Jiehong; Liao, Yanfen^*; Ma, Xiaoqian

来源：Applied Surface Science, 2022, 599: 153986.

DOI：10.1016/j.apsusc.2022.153986

• Multiple pollutants control (MPC)
• DFT calculation
• Mechanism
• NH3-SCR

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 WVTiOX 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 WVTiOX catalyst, increased the number of Bronsted and Lewis acid sites on the surface, promoted surface active oxygen O alpha ratio, and intensified metal oxide synergy. The TiO2 (001) models of WVTiOX and NiWVTiOX catalysts were built, and the adsorption energies of NH3, O-2, 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 NiWVTiOX: C6H6 -> C6H4O2 -> C4H2O3 -> CO2 + H2O and C7H8 -> C6H5CH2OH -> C6H5CHO -> C6H5COOH -> C4H2O3 & RARR; CO2 + H2O.