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

Abstract

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 Brønsted and Lewis acid sites on the surface, promoted surface active oxygen Oα ratio, and intensified metal oxide synergy. The TiO2 (001) models of WVTiOX and NiWVTiOX 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 NiWVTiOX: C6H6 → C6H4O2 → C4H2O3 → CO2 + H2O and C7H8 → C6H5CH2OH → C6H5CHO → C6H5COOH → C4H2O3 → CO2 + H2O.