| 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 |
| MnZSM-5催化剂上NH3-SCR反应机理的研究 |
| Study on NH3-SCR Reaction Mechanism over MnZSM-5 Catalyst |
| 投稿时间：2022-04-05 修订日期：2022-06-10 |
| DOI：10.16084/j.issn1001-3555.2022.04.002 |
| 中文关键词: NH3-SCR 脱硝 催化剂 |
| 英文关键词:NH3-SCR denitration catalyst |
| 基金项目:中国石油化工股份公司资助项目(320040) |
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| 中文摘要: |
| 通过密度泛函理论(DFT)计算对Mn/ZSM-5催化剂上NH3-SCR(Selective Catalytic Reduction)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185.05 kJ/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190.27 kJ/mol. 在一定温度下Mn/ZSM-5催化剂上NH3-SCR两种机理的反应能垒十分接近, 遵循两种机理的反应能够同时进行. |
| 英文摘要: |
| The reaction mechanism of NH3-SCR over Mn/ZSM-5 catalyst was studied by density functional theory(DFT) calculations. 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 185.05 kJ/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 190.27 kJ/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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