Theoretical Study on the Gas-Phase Oxidation Mechanism of Ethylene by Nitrous Oxide

被引：4

作者：

Li, Yuyan ^{[1
]}

Jiang, Rongpei ^{[2
]}

Xu, Sen ^{[3
]}

Gong, Xuedong ^{[3
]}

机构：

[1] Changzhou Univ, Sch Environm & Safety Engn, Changzhou 213164, Jiangsu, Peoples R China

[2] Beijing Inst Aerosp Testing Technol, Beijing Key Lab Res & Applicat Aerosp Green Prope, Beijing 100074, Peoples R China

[3] Nanjing Univ Sci & Technol, Sch Chem Engn, Nanjing 210094, Jiangsu, Peoples R China

来源：

PROPELLANTS EXPLOSIVES PYROTECHNICS | 2022年 / 47卷 / 09期

关键词：

Nitrous oxide; Ethylene; Oxidation; Reaction pathway; DFT; PREMIXED GREEN PROPELLANT; N2O; COMBUSTION; KETONIZATION; HYDROCARBON; GENERATION; MIXTURES;

D O I：

10.1002/prep.202200082

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

The application of nitrous oxide (N2O) as a candidate oxidant provides a new opportunity for green propellants and propulsion systems. In this study, reaction paths are calculated by the DFT method in the B3LYP/6-31++G** approximation for direct oxidation of ethylene with nitrous oxide. The results indicate that the reaction between N2O and C2H4 proceeds by a chain reaction mechanism. The reaction prefers the mechanism including 1,3-dipolar cycloaddition of N2O to the double bond with the formation of unstable 4,5-dihydro-[1,2,3] oxadiazole intermediate via a transition state with an activation energy barrier of 102.54 kJ/mol, which is far below than that of N2O or C2H4 decomposition. Subsequently, the next step is the decomposition of these intermediates through hydrogen transfer within the hydrocarbon backbone and the formation of the final products.

引用

页数：8

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