Quantum chemistry study on the formation of OH radical for NO oxidation by heterogeneous Fenton reaction

The denitrification of low-temperature flue gas is a difficult problem facing the industry. OH radicals can effectually oxidize NO in flue gas, which can achieve denitrification of low-temperature flue gas. Heterogeneous Fenton reaction is an important method for the formation of OH radicals. A four-step reaction mechanism of the formation of OH radicals by heterogeneous Fenton reaction is proposed and investigated in this paper. Theoretical results show that activation energy of the formation of OH radicals catalyzed by ZSM5-Si/Fe is much lower than that without catalyst. After doping Al/Ce/Ti, the activation energy is further reduced significantly. The activity is related to the active center atom of the catalyst. By comparing, ZSM5-Ce/Al–Fe has better catalytic performance because of its more fluffy structure. This study would provide an important theoretical reference for the design of the catalysts in heterogeneous Fenton reaction and their industrial applications.