A theoretical exploration of the effect and mechanism of CO on NO_2 heterogeneous reduction over carbonaceous surfaces

Yue Shuang; Wang Chunbo; Xu Ziyang; Zheng Fei; Si Tong; Anthony Edward J.

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A theoretical exploration of the effect and mechanism of CO on NO_2 heterogeneous reduction over carbonaceous surfaces

机译：碳质表面CO效应和机制的理论探讨

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A thorough understanding of the NO2 heterogeneous reduction reaction over a carbonaceous surfaces can help with the goal of providing useful information to aid in controlling NOx emissions. Multiple adsorption structures and reaction pathways on zigzag surfaces were obtained via density functional theory (DFT) calculation, revealing the effect and mechanism of the CO presence and its adsorption mode. Calculation results showed that the introduction of CO at the stage of CO/CO2 desorption accelerates the dissociation of CO2 from a zigzag surface. According to the theory of frontier molecular orbital, the CO presence promotes the transfer of electrons from the char surface to the CO2 moiety, decreasing the energy barrier of CO2 desorption. On the other hand, kinetic and thermodynamic analysis indicates that the introduction of CO during NO2 reduction facilitates the reduction of NO2 to NO, but has little influence on the reduction rate. In addition, the adsorption mode of CO shows little effect on the weak interaction between NO2 moiety and the char edge, but has a significant effect on the weak interaction between CO moiety and char edge. Thus, as the adsorption mode of CO changes, a significant difference in mechanisms can be observed at the stage of CO2 desorption rather than NO(2 )reduction. To sum up, these theoretical results reveal in detail the effect and mechanism of CO on NO2 heterogeneous reduction, which further explain previous experimental results.

机译：彻底了解在碳质表面上的NO2异质降低反应可以帮助提供有用信息以帮助控制NOx排放。通过密度泛函理论（DFT）计算获得多种吸附结构和Z字形表面的反应途径，揭示了CO存在的效果和机制及其吸附模式。计算结果表明，CO / CO2解吸阶段的CO引入加速了二氧化碳的解离表面。根据前沿分子轨道的理论，CO存在促进电子从炭表面转移到CO 2部分，降低CO2解吸的能量屏障。另一方面，动力学和热力学分析表明，在NO 2期间的CO引入有助于减少NO2至NO，但对减少率影响不大。此外，CO的吸附模式对NO2部分和炭边之间的弱相互作用表现出很小的影响，但对CO部分和CHAR边缘之间的弱相互作用具有显着影响。因此，随着CO变化的吸附模式，可以在CO2解吸的阶段观察机构的显着差异而不是没有（2）减少。总而言之，这些理论结果详细揭示了CO对NO2异质减少的影响和机制，进一步解释了先前的实验结果。

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来源
《Fuel》 |2021年第15期|120102.1-120102.10|共10页
作者
Yue Shuang; Wang Chunbo; Xu Ziyang; Zheng Fei; Si Tong; Anthony Edward J.;
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作者单位

North China Elect Power Univ Dept Energy Power & Mech Engn Baoding 071003 Peoples R China;

North China Elect Power Univ Dept Energy Power & Mech Engn Baoding 071003 Peoples R China;

North China Elect Power Univ Dept Energy Power & Mech Engn Baoding 071003 Peoples R China;

North China Elect Power Univ Dept Energy Power & Mech Engn Baoding 071003 Peoples R China;

North China Elect Power Univ Dept Energy Power & Mech Engn Baoding 071003 Peoples R China;

Cranfield Univ Sch Water Energy & Environm Cranfield MK43 0AL Beds England;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);
原文格式 PDF
正文语种 eng
中图分类
关键词
NO2 reduction; Carbonaceous surface; CO; Effect and mechanism, density functional theory;

机译：No2减少;碳表面;CO;效应和机制;密度函数理论;

A theoretical exploration of the effect and mechanism of CO on NO_2 heterogeneous reduction over carbonaceous surfaces

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