Catalytic reactions of N2O in Cu-exchanged silica zeolites (ZSM-5) have been investigated theoretically using first-principles density functional theory (DFT). We consider four possible reaction paths for the production of N2, including (i) ZCu + N2O → ZCuO + N2, (ii) ZCuO + N2O → ZCuO2 + N2, (iii) ZCu + NO + N2O → ZCuNO2 + N2 and (iv) ZCu + NO2 + N2O → ZCuNO3 + N2 ("Z" refers to zeolites). Reactions (i) and (iii) are found to be the most favorable, whereas reactions (ii) and (iv) have much larger barriers. The implication for N2O reactions in non-selective reduction of NO by CO is also discussed.
- Nitric oxide
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