Computational study on the mechanism and kinetics for the reaction between HCHO and HO2

被引：4

作者：

Wang, Rui ^{[1
]}

Li, Yili ^{[1
]}

Feng, Xukai ^{[1
]}

Zhang, Kai ^{[1
]}

Kumar, Roy Soumendra ^{[1
]}

Dong, Ting ^{[1
]}

Xu, Qiong ^{[1
]}

Wang, Zhiyin ^{[1
]}

Zhang, Tianlei ^{[1
]}

Wang, Zhuqing ^{[2
]}

机构：

[1] Shaanxi Univ Technol, Sch Chem & Environm Sci, Shaanxi Key Lab Catalysis, Hanzhong, Peoples R China

[2] Sichuan Univ Sci & Engn, Analyt & Testing Ctr, Zigong, Peoples R China

来源：

MOLECULAR SIMULATION | 2017年 / 43卷 / 12期

基金：

中国国家自然科学基金;

关键词：

HCHO; HO2; mechanism; rate constant; TRANSITION-STATE THEORY; GAS-PHASE; DIRECT DYNAMICS; PATH; FORMALDEHYDE; DENSITY; PHOTOOXIDATION; OXIDATION;

D O I：

10.1080/08927022.2017.1303686

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：

The reaction mechanism of HCHO with HO2 radical has been studied at CBS-QB3 level of theory. Three direct hydrogen abstraction processes, one double hydrogen transfer mechanism, three cooperative hydrogen abstraction processes, and one additional channel have been identified for HCHO+HO2 reaction. The calculated results indicate that the additional mechanism of HOCH2OO formation as well as the direct hydrogen abstraction process of HOC+H2O2 formations is dominant. Other channels may be negligible due to the high barrier heights. Rate constants and branching ratios have been estimated by means of the conventional transition state theory with zero-curvature tunnelling over the temperature range of 275-1800 K. The calculation shows that the overall rate constant in the temperature of 275-1800 K is mainly dependent on the channel of HOCH2OO formation. The three-parameter expression for the total rate constant is fitted to be between 275 and 1800 K.

引用

页码：900 / 907

页数：8

共 33 条

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