• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Effect of NH3 and HCOOH on the H2O2 + HO -> HO2 + H2O reaction in the troposphere: competition between the one-step and stepwise mechanisms
【24h】

Effect of NH3 and HCOOH on the H2O2 + HO -> HO2 + H2O reaction in the troposphere: competition between the one-step and stepwise mechanisms

机译：NH3和HCOOH对对流层H2O2 + HO - > HO2 + H2O反应的影响：一步和逐步机制之间的竞争

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The H2O2 + HO -> HO2 + H2O reaction is an important reservoir for both radicals of HO and HO2 catalyzing the destruction of O-3. Here, this reaction assisted by NH3 and HCOOH catalysts was explored using the CCSD(T)-F12a/cc-pVDZ-F12//M06-2X/aug-cc-pVTZ method and canonical variational transition state theory with small curvature tunneling. Two possible sets of mechanisms, (i) one-step routes and (ii) stepwise processes, are possible. Our results show that in the presence of both NH3 and HCOOH catalysts under relevant atmospheric temperature, mechanism (i) is favored both energetically and kinetically than the corresponding mechanism (ii). At 298 K, the relative rate for mechanism (i) in the presence of NH3 (10, 2900 ppbv) and HCOOH (10 ppbv) is respectively 3-5 and 2-4 orders of magnitude lower than that of the water-catalyzed reaction. This is due to a comparatively lower concentration of NH3 and HCOOH than H2O which indicates the positive water effect under atmospheric conditions. Although NH3 and HCOOH catalysts play a negligible role in the reservoir for both radicals of HO and HO2 catalyzing the destruction of O-3, the current study provides a comprehensive example of how acidic and basic catalysts assisted the gas-phase reactions.
机译：的H 2 O 2 + HO - > HO2 + H2O反应为HO和HO2的两个基团催化O-3的破坏的重要贮存器。在此，该反应由NH 3和HCOOH催化剂辅助使用CCSD（T）-F12a / CC-pVDZ-F12 // M06-2X / AUG-CC-pVTZ方法和正则变分过渡态理论与小曲率隧道效应进行了探索。两种可能的两套机制，（i）一个步骤的路由和（ii）逐步的过程，是可能的。我们的结果表明，在有关的大气温度下既NH3和HCOOH催化剂的存在下，机构（i）的比相应的（ⅱ）机构青睐都大力和动力学。在298 K，为机构的相对速率（I）中的NH 3（10，2900 ppbv的）和HCOOH（10 ppbv的）的存在是分别幅度3-5和2-4的订单比水催化反应的低。这是由于NH 3和HCOOH比H 2 O的相对较低的浓度，其指示在大气条件下的积极效果的水。虽然NH3和甲酸催化剂在水库起到的作用微乎其微为HO和HO2的两个基团催化O-3的破坏，目前的研究提供协助气相反应如何酸性和碱性催化剂的一个完整的例子。

著录项

  • 来源
    《RSC Advances》 |2020年第15期|共10页
  • 作者

    Zhang Tianlei; Wen Mingjie; Zeng Zhaopeng; Lu Yousong; Wang Yan; Wei Wang; Shao Xianzhao; Wang Zhiyin; Makroni Lily;

  • 作者单位

    Shaanxi Univ Technol Sch Chem &

    Environm Sci Shaanxi Key Lab Catalysis Hanzhong 723001 Shaanxi Peoples R China;

    Shaanxi Univ Technol Sch Chem &

    Environm Sci Shaanxi Key Lab Catalysis Hanzhong 723001 Shaanxi Peoples R China;

    Shaanxi Univ Technol Sch Chem &

    Environm Sci Shaanxi Key Lab Catalysis Hanzhong 723001 Shaanxi Peoples R China;

    Shaanxi Normal Univ Key Lab Macromol Sci Shaanxi Prov Sch Chem &

    Chem Engn Xian 710062 Shaanxi Peoples R China;

    Shaanxi Univ Technol Sch Chem &

    Environm Sci Shaanxi Key Lab Catalysis Hanzhong 723001 Shaanxi Peoples R China;

    Shaanxi Univ Technol Sch Chem &

    Environm Sci Shaanxi Key Lab Catalysis Hanzhong 723001 Shaanxi Peoples R China;

    Shaanxi Univ Technol Sch Chem &

    Environm Sci Shaanxi Key Lab Catalysis Hanzhong 723001 Shaanxi Peoples R China;

    Shaanxi Univ Technol Sch Chem &

    Environm Sci Shaanxi Key Lab Catalysis Hanzhong 723001 Shaanxi Peoples R China;

    Shaanxi Normal Univ Key Lab Macromol Sci Shaanxi Prov Sch Chem &

    Chem Engn Xian 710062 Shaanxi Peoples R China;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
  • 关键词

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号