The mechanism of NO and N2O decomposition catalyzed by short-distance Cu(I) pairs in Cu-ZSM-5: A DFT study on the possible role of NO and NO2in the [Cu–O–Cu]2+active site reduction
The reactivity between NO and the oxidized form of a short-distance dinuclear Cu-ZSM-5 catalyst (ZCu2O) was investigated. ZCu2O, which contains the [Cu–O–Cu]2+bridge coordinated at the opposite T11 positions of the M6 ring of ZSM-5, is obtained by the spin-forbidden decomposition of N2O on the reduced form of the catalyst, ZCu2, with an activation energy of about 18 kcal mol−1. The further addition of NO to the [Cu–O–Cu]2+unit of ZCu2O occurs in the doublet state without activation energy and gives NO2.