Experimental and theoretical studies on NO selective catalytic oxidation over α-MnO2

•The non-defect α-MnO2(110) surface was the most stable model for NO removal.•Os position was the most active and stable site for NO oxidation.•O2 molecule enhanced the joint adsorption process of two NO molecules.•The formation of O=NO-ON=O was a rate-determining step for the oxidation process of NO. Based on the experimental and theoretical methods, the NO selective catalytic oxidation process was proposed. The experimental results indicated that lattice oxygen was the active site for NO oxide over the α-MnO2(110) surface. In the theoretical study, DFT (density functional theory) and periodic slab modeling were performed on an α-MnO2(110) surface, and two possible NO oxidation mechanisms over the surface were proposed. The non-defect α-MnO2(110) surface showed the highest stability, and the surface Os (the second layer oxygen atoms) position was the most active and stable site. O2 molecule enhanced the joint adsorption process of two NO molecules. The reaction process, including O2 dissociation and O=N-O-O-N=O formation, was calculated to carry out the NO catalytic oxidation mechanism over α-MnO2(110). The results showed that NO oxidation over the α-MnO2(110) surface exhibited the greatest possibility following the route of O=N-O-O-N=O formation. Meanwhile, the formation of O=N-O-O-N=O was the rate-determining step. [Display omitted]