Catalytic Oxidation Reaction Mechanism of NO on Fe Modified ZSM-5 Zeolite by in Situ DRIFTS Experiment and DFT Study

被引：0
|
作者：
Li, Juan [1 ,2 ]
Cui, Linlin [2 ]
Guo, Quanhui [2 ]
机构：
[1] Henan Univ, Minist Educ, Key Lab Special Funct Mat, Kaifeng 475004, Peoples R China
[2] Henan Univ, Coll Chem & Chem Engn, Kaifeng 475004, Peoples R China
来源：
2015 4TH INTERNATIONAL CONFERENCE ON ENERGY AND ENVIRONMENTAL PROTECTION (ICEEP 2015) | 2015年
关键词：
NO oxidization; Fe-ZSM-5; zeolite; reaction mechanism; DFT study; in situ DRIFTS; REDUCTION; TEMPERATURE; ADSORPTION; CU-ZSM-5; AMMONIA; STATE; OXIDE;
D O I：
暂无
中图分类号：
TE [石油、天然气工业]; TK [能源与动力工程];
学科分类号：
0807 ; 0820 ;
摘要：
The reaction mechanism of NO and O-2 on Fe modified ZSM-5 zeolite was studied in detail by in situ diffuse reflectance infrared fourier transform spectroscopy (DRIFTS) and density functional theory (DFT) respectively. According to the results of DFT, firstly NO molecule is adsorbed on the Fe-ZSM-5 zeolite activate site iron ion in eta-N adsorption mode, secondly O-2 is adsorbed on Z-Fe-NO to form Z-Fe-ONOO*, then via a transition state TS1 generates an adsorption state intermediate product NO3- which continuely reacts with the second NO molecule via a transition state TS2 to generate two NO2 molecules which subsequently desorb from Fe-ZSM-5 zeolite. The results of the quantitative calculation were in good agreement with that of in situ DRIFTS and this would provide important theoretical basis for the exploration of NO catalytic oxidation catalyst at low temperature.
引用
收藏
页码：2739 / 2745
页数：7
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