It is a promising technology to degrade benzene by using the strong oxidizing ·OH produced by H2O2 decomposition. However, in practical engineering, the low yield and utilization rate of ·OH affect the degradation effect, and the development of new catalysts is the key to solve this problem. The effects of Mn-doped on the decomposition of H2O2 on the surface of Cu (Mn-Cu) to obtain ·OH were studied by combining density functional theory, including the adsorption and decomposition characteristics of H2O2 and the ineffective consumption reaction of ·OH on the surface. At the same time, the specific reaction process between benzene and · OH on the surface was studied, and the effectiveness improvement of various reactions on the surface of Mn-Cu was analyzed in detail. It is found that the charge transfer between Mn and Cu forms positive and negative charge centers on the surface, the O-O bond break of H2O2 molecules that promote adsorption on the surface occurs homolysis, and has a significant inhibitory effect on the ineffective consumption reaction between ·OH and H2O2 molecules and ·HO2, thus improving the yield and utilization of ·OH. At the same time, the reaction energy barrier between ·OH and benzene was significantly reduced, the energy barrier of the first stage of degradation was reduced from 206.86 kJ/mol to 27.02 kJ/mol, and the degradation efficiency of benzene was greatly improved. And the effect improvement was verified through degradation experiments. The degradation rate of Mn-Cu surface is higher than that of Cu surface at all stages, and the final degradation rate can reach about 89%. By clarifying the above reaction mechanism, it provides theoretical support for the development of new catalysts.
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