Theoretical Analysis of N2O to N2 Conversion During the Catalytic Decomposition of NO by Cu-Zeolites

被引：0
|
作者：
D. Sengupta
J.B. Adams
W.F. Schneider
K.C. Hass
机构：
[1] Arizona State University,Department of Chemical, Bio and Materials Engineering
[2] Ford Research Laboratory,undefined
来源：
Catalysis Letters | 2001年 / 74卷
关键词：
Cu-ZMS-5; zeolites; DFT; nitric oxide;
D O I：
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摘要：
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.
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页码：193 / 199
页数：6
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