首 页  |  期刊简介  |  投稿须知  |  专家审稿  |  编者登陆  |  公告信息  |  联系我们  |  English
引用本文格式: Zeng Zhao-Peng,Wen Ming-Jie,Zhang Yong-Qi,Li Ai-Zhen,Su Ying-Shi,Zhang Tian-Lei. The catalytic mechanism of H2O on the atmospheric reaction of HONO + OH → H2O + NO2 [J]. J. At. Mol. Phys., 2021, 38: 013001 (in Chinese) [曾兆鹏,文明杰,张勇奇,李爱珍,苏颖诗,张田雷. H2O分子在HONO + OH → NO2 + H2O反应中的催化机制研究 [J]. 原子与分子物理学报, 2021, 38: 013001]
 
H2O分子在HONO + OH → NO2 + H2O反应中的催化机制研究
The catalytic mechanism of H2O on the atmospheric reaction of HONO + OH → H2O + NO2
摘要点击 110  全文点击 16  投稿时间:2020-03-14  修订日期:2020-04-04
查看全文  查看/发表评论  下载PDF阅读器
DOI编号   
中文关键词   HONO  OH  催化剂  反应机理  速率常数
英文关键词   HONO  OH  Catalysts  Reaction Mechanism  Rate Constant
基金项目   国家自然基金项目(21603132)陕西省科技厅项目 (2019JM-336)
作者单位E-mail
曾兆鹏 陕西理工大学 zhaopengzeng@163.com 
文明杰 陕西理工大学 WMingjie99@163.com 
张勇奇 陕西理工大学 mr_zyq98@163.com 
李爱珍 陕西理工大学 lx09262029@163.com 
苏颖诗 陕西理工大学 yingshisu123@163.com 
张田雷 陕西理工大学 ztianlei88@163.com 
中文摘要
    本文采用CCSD(T)-F12a/cc-pVDZ-F12//M06-2X/6-311+G(2df,2p)方法并结合过渡态理论对HONO + OH → H2O + NO2抽氢反应以及H2O参与该反应的微观机理和速率常数进行了理论研究. 结果表明,由于复合物HONO???H2O的高浓度和稳定性,我们预测HONO???H2O + OH反应的大气相关性将比H2O???HONO + OH和H2O???OH + cis-HONO明显得多. 进一步的速率常数计算结果表明,cis-HONO???H2O + OH反应速率常数的比H2O???cis-HONO + OH和H2O???OH + cis-HONO反应大了8 ~ 4个数量级. 然而,cis-HONO???H2O + OH反应的有效速率常数比无催化剂主反应cis-HONO + OH低了7 ~ 3个数量级. 表明在实际大气环境中,H2O对HONO + OH反应的催化效果并不明显.
英文摘要
    The mechanism and rate constant for the HONO + OH → H2O + NO2 reaction without and with H2O have been investigated at the CCSD(T)-F12a/cc-pVDZ-F12//M06-2X/6-311+G(2df,2p) level of theory, coupled with rate constant calculations by using transition state theory.Due to the fact that HONO???H2O complex has larger stabilization energy and higher concentration at 298 K than those of H2O???HONO and H2O???OH complexes, we predict that the catalytic effect of H2O in HONO???H2O + OH reaction will be more obvious than that in the other two reactions.The further results confirms our predictions where the rate constant of HONO???H2O + OH reaction is larger by 8 ~ 4 orders of magnitude. However, the effective rate constant of the HONO???H2O + OH reaction is 7 ~ 3 orders of magnitude smaller than the main naked reaction of HONO + OH. It shows that the catalytic effect of H2O on HONO + OH reaction is not obvious in the actual atmospheric environment.

您是第 3512566 位访客
版权所有 @ 2006《原子与分子物理学报》编辑部
通讯地址:四川省成都市四川大学原子与分子物理研究所   邮编:成都 610065
电话:QQ: 3094757965  传真:  E-mail:jamp@scu.edu.cn
本系统由北京勤云科技发展有限公司设计