Structure–Activity Relationships of NiO on CeO₂ Nanorods for the Selective Catalytic Reduction of NO with NH₃: Experimental and DFT Studies

CeO 2 nanorods impregnated with 2.5 atom % of NiO (NiO/CeO 2 nanorods) were successfully synthesized and examined as catalysts for the NH 3 -selective catalytic reduction (NH 3 -SCR) of nitric oxide (NO). The catalytic activity of NiO/CeO 2 nanorods resulted in up to ∼90% NO conversion at 250 °C, which is superior to that of pure CeO 2 nanorods or NiO nanoparticles. Subsequently, extensive studies of the NiO/CeO 2 -catalyzed reduction of NO were conducted using X-ray photoelectron spectroscopy, hydrogen temperature-programmed reduction, temperature-programmed desorption, and density functional theory periodic calculations. Compared to that of the pure CeO 2 nanorods, the results demonstrated that the NiO/CeO 2 nanorods resulted in (i) a higher concentration of Ce 3+ chemical species, (ii) a larger amount of active O α, (iii) lower temperature reducibility, (iv) a lower amount of energy required for oxygen vacancy distortion, and (v) a significant adsorption of and strong interaction between NO and NH 3 molecules. Our findings therefore elucidated considerable details of the structural properties of the NiO/CeO 2 nanorods that were decisive for achieving a highly efficient conversion of NO by the NH 3 -SCR process at low temperatures.