| MnZSM-5催化剂上NH3-SCR反应机理的研究 |
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| 引用本文： | 李宝忠,王宽岭,李英霞.MnZSM-5催化剂上NH3-SCR反应机理的研究[J].分子催化,2022,36(4):313-320. |
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| 作者姓名： | 李宝忠 王宽岭 李英霞 |
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| 作者单位： | 中国石油化工股份有限公司大连石油化工研究院,中国石油化工股份有限公司大连石油化工研究院,北京化工大学 |
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| 基金项目： | 中国石油化工股份公司资助项目(320040) |
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| 摘 要： | 通过密度泛函理论（DFT）对Mn/ZSM-5催化剂上NH3-SCR反应机理进行了理论研究。一种为气态NO直接参与反应的E-R机理，NO分子与NH2]反应生成中间体NH2NO]，该反应路径的能垒为43.35 kcal/mol；另一种为吸附态NO参与反应的L-H机理，NO]与NH3]反应生成NH2NO]，该反应路径的能垒为44.73 kcal/mol。因两种机理的反应能垒相差不大，因此在一定温度下遵循两种机理的反应皆能进行。
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| 关 键 词： | NH3-SCR 脱硝 催化剂 |
| 收稿时间： | 2022/4/5 0:00:00 |
| 修稿时间： | 2022/7/14 0:00:00 |
Study on NH3-SCR Reaction Mechanism over MnZSM-5 Catalyst |
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| LI Bao-zhong,WANG Kuan-ling and LI Ying-xia.Study on NH3-SCR Reaction Mechanism over MnZSM-5 Catalyst[J].Journal of Molecular Catalysis (China),2022,36(4):313-320. |
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| Authors: | LI Bao-zhong WANG Kuan-ling and LI Ying-xia |
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| Institution: | Dalian Research Institute of Petroleum and Petrochemicals, SINOPEC, Dalian 116045, China,Dalian Research Institute of Petroleum and Petrochemicals, SINOPEC, Dalian 116045, China and State key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China |
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| Abstract: | The reaction mechanism of NH3-SCR over Mn/ZSM-5 catalyst was studied by density functional theory (DFT). One is the E-R mechanism in which gaseous no directly participates in the reaction. No molecule reacts with NH2] to produce intermediate NH2NO], and the energy barrier of the reaction path is 43.35 kcal/mol; The other is the L-H mechanism of adsorbed no participating in the reaction. NO] reacts with NH3] to produce NH2NO]. The energy barrier of the reaction path is 44.73 kcal/mol. Because the reaction energy barriers of the two mechanisms are similar, the reactions following the two mechanisms can proceed at a certain temperature. |
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| Keywords: | NH3-SCR Denitration Catalyst |
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