Robust photo-assisted removal of NO at room temperature: Experimental and density functional theory calculation with optical carrier

Photo-assisted SCR (PSCR) offers a potential solution for removal of NO at room temperature. MnTiO x as PSCR catalyst exhibits superior performance with NO removal of 100% at the room temperature. Electron paramagnetic resonance (EPR) analysis revealed the presence of numerous oxygen vacancies on MnTiO x . Optical carrier density functional theory (DFT) calculations showed that the three-dimensional orbital hybridization of Mn and Ti is significantly enhanced under light irradiation. The MnTiO x catalyst exhibited excellent electron–hole separation ability, which can adsorbe NH 3 dissociate to form NH 2 fragments and H atoms. In-situ diffuse reflectance infrared fourier-transform spectroscopy (DRIFTS) indicated that the optical carrier enhanced NH 3 adsorption of MnTiO x , which making it possess excellent PSCR activity. This work provided an additional strategy to NO removal with PSCR catalysts and shows potential for use in photocatalysis. • MnTiO x as PSCR catalyst performed superior NO removal of 100% at room temperature. • In situ DRIFTS show that the adsorption of NH 3 was enhanced with the addition of light. • DFT with optical carrier show that the 3d orbital hybridization of Mn and Ti was enhanced obviously with the addition of light.