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The mechanism of N2O decomposition over binuclear Cu-ZSM-5 zeolites is investigated using density functional theory (DFT). It is found that the activation energy of two N2O molecules dissociation are 47.19 and 63.89kcal/mol, and the desorption energy of O2 from Cu2O2 is 14.70kcal/mol. The DFT results show that the NO splitting step of N2O molecule controls the whole catalytic cycle, and the binuclear...
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