Can N2O act as a catalyst in the Atmosphere? A case study for the oxidation of CO by Criegee intermediate (CH2OO)

被引：2

作者：

Anand, Vishva Jeet ^{[1
]}

Kumar, Amit ^{[1
]}

Kumar, Pradeep ^{[1
]}

机构：

[1] Malaviya Natl Inst Technol Jaipur, Dept Chem, Jaipur 302017, India

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2022年 / 1215卷

关键词：

GAS-PHASE REACTION; STRATOSPHERIC OZONE DEPLETION; NITROUS-OXIDE; FORMIC-ACID; WATER; AMMONIA; OZONOLYSIS; EMISSIONS; MECHANISM; ENTROPY;

D O I：

10.1016/j.comptc.2022.113829

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In the present work, we have studied the effect of N2O in the atmosphere as a catalyst for the oxidation of CO by Criegee intermediate (CH2OO) by kinetics and quantum chemical calculations. Our study suggests that, in the presence of N2O, the oxidation of CO by CH2OO can occur via three paths. The maximum reduction in reaction barrier of title reaction was found to be 3.3 kcal mol(-1) in the presence of N2O. It was also found that the probability of reaction occurring via the catalyzed channel is much higher than the same for the uncatalyzed channel due to the relatively high concentration of pre-reactive complex formed in the catalyzed path.

引用

页数：7

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