• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Applied Surface Science >Insights into adsorption performances and direct decomposition mechanisms of NO on [FeO]~(1+) -ZSM-5: A density functional theory study
【24h】

Insights into adsorption performances and direct decomposition mechanisms of NO on [FeO]~(1+) -ZSM-5: A density functional theory study

机译：深入研究NO在[FeO]〜（1+）-ZSM-5上的吸附性能及直接分解机理：密度泛函理论研究

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 density functional theory (DFT) has been employed to systematically investigate the successive adsorption performances of two NO molecules onto [FeO](1+)-ZSM-5 surface and subsequent direct decomposition mechanisms by using cluster model in this paper. The adsorption results indicate that there are four stable adsorption configurations of the first NO molecule on [FeO](1+)-ZSM-5, all of which are exothermic and strong chemisorption. Beginning with different adsorption configurations of first NO molecule on [FeO](1+)-ZSM-5 followed by the adsorption of the second NO molecule, all four direct decomposition mechanisms are studied in which N2O molecule acts as the key reaction intermediate, N-2 and O-2 act as the target products. Based on thermodynamic analysis, eta(2)-NO path that starts with adsorption of the first NO as O-down and follows the Eley-Rideal mechanism is proposed, in which ONNO species and N2O are the key catalytic intermediates. The full catalytic reaction is exothermic by 43.76 kcal/mol. The rate-determining step is the formation of N-2(ads), i.e. N2O(ads) -> N-2(ads) + O(ads) and its barrier energy is 39.09 kcal/mol.
机译：利用密度泛函理论（DFT），利用聚类模型系统研究了两个NO分子在[FeO]（1 +）-ZSM-5表面上的连续吸附性能以及随后的直接分解机理。吸附结果表明，第一个NO分子在[FeO]（1 +）-ZSM-5上有四个稳定的吸附构型，它们均为放热和强化学吸附性。从第一个NO分子在[FeO]（1 +）-ZSM-5上的不同吸附构型开始，然后是第二个NO分子的吸附，研究了所有四个直接分解机理，其中N2O分子充当关键反应中间体，N -2和O-2充当目标产品。基于热力学分析，提出了η（2）-NO路径，该路径从O向下吸附第一个NO开始并遵循Eley-Rideal机理，其中ONNO和N2O是关键的催化中间体。完全催化反应放热为43.76 kcal / mol。决定速率的步骤是形成N-2（ads），即N2O（ads）-> N-2（ads）+ O（ads），其势垒能为39.09 kcal / mol。

著录项

  • 来源
    《Applied Surface Science》 |2020年第1期|145212.1-145212.7|共7页
  • 作者

    Shi Sheng; Li Miaoting; Ge Chao; Lu Jianjun; Chen Pan; Han Peide; Yan Zhifeng;

  • 作者单位

    Taiyuan Univ Technol Coll Text Engn Taiyuan 030024 Shanxi Peoples R China;

    Taiyuan Univ Technol Coll Text Engn Taiyuan 030024 Shanxi Peoples R China|Taiyuan Univ Technol Coll Mat Sci & Engn Taiyuan 030024 Shanxi Peoples R China;

    Taiyuan Univ Technol Coll Text Engn Taiyuan 030024 Shanxi Peoples R China|Taiyuan Univ Technol Key Lab Coal Sci & Technol Minist Educ & Shanxi Prov Taiyuan 030024 Shanxi Peoples R China;

    Taiyuan Univ Technol Key Lab Coal Sci & Technol Minist Educ & Shanxi Prov Taiyuan 030024 Shanxi Peoples R China;

    Taiyuan Univ Technol Coll Mat Sci & Engn Taiyuan 030024 Shanxi Peoples R China;

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

    FeO(1+)-ZSM-5; NO adsorption; Direct decomposition mechanism; Density functional theory;

    机译：[FeO]（1 +）-ZSM-5;没有吸附;直接分解机制;密度泛函理论;

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