“…According to the above characterization of Fe/zeolite catalysts, the mechanism of catalytic oxidation can be summarized as follows: H 2 O 2 (1.78 eV) itself as an effective oxidant can oxidize NO, as shown in eqs and ; it is known that H 2 O 2 can produce • OH with high oxidation ability (2.80 eV) under the action of Fe/zeolite catalysts, and a series of reactions – occur; ,− excess H 2 O 2 will generate HO 2 • radicals, which have less oxidizing ability (1.65 eV) than • OH, and will produce some side reactions –, ,, so it is consistent with the conclusion that excess H 2 O 2 will lead to NO removal decreases; since a small amount of O 2 will be generated during the reaction, O 2 (capture intermediate) can produce • O by consuming • OH, and NO can be oxidized to NO 2 by eqs and . Although • O (2.05 eV) has less oxidizing ability than • OH, the amount of O 2 produced in the reaction is so small that the effect is negligible; finally, the efficient removal of NO is also related to the content of Brønsted acid sites.…”