Experimental and DFT study of the adsorption of N2O on transition ion-exchanged ZSM-5

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	Experimental and DFT study of the adsorption of N2O on transition ion-exchanged ZSM-5
	Zhang, Bo ; He, Guangzhi ; Shan, Yulong ; He, Hong
刊名	CATALYSIS TODAY
	2019-05-01
卷号	327 页码:177-181
关键词	N2O ZSM-5 Adsorption DFT
ISSN号	0920-5861
英文摘要	N2O has an adverse impact on environment as a strong greenhouse gas and stratospheric ozone depletor, and also is a biotoxic gas to human beings with the long-time exposure. Adsorption is important for N2O removal and the catalytic decomposition of N2O. Here, the interaction between N2O and transition-metal ion-exchanged ZSM-5 were studied using experimental and theoretical methods. T-max (desorbed temperature at peak maximum) obtained by temperature-programmed desorption (TPD) and adsorption heat (Delta H-ads) calculated by density functional theory (DFT) were used to determine the strength of interaction between N2O and metal ions. It was found that the adsorption and desorption behaviors of N2O significantly depended on the type of the ions. The TPD results indicate that Tmax followed the order: Mn > Fe > Co > Zn > Ni > Cu. The DFT-calculated Delta H-ads shows that N2O molecule more favorably adsorbed on the transition-metal active site by O-end, and simultaneously N2O is dissociated into gaseous N-2 and one adsorbed O atom. The electron transfer between cations and N2O molecule strongly correlates with Delta H-ads. The higher electron transfers lead to the stronger N2O chemisorption. There is a linear positive correlation between Delta H-ads and Tmax which provides an advantageous auxiliary tool for choosing suitable zeolites for N2O removal.
内容类型	期刊论文
源URL	[http://ir.rcees.ac.cn/handle/311016/43248]
专题	生态环境研究中心_水污染控制实验室
作者单位	1.Chinese Acad Sci, Inst Urban Environm, Ctr Excellence Reg Atmospher Environm, Xiamen 361021, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Res Ctr Ecoenvironm Sci, State Key Joint Lab Environm Simulat & Pollut Con, Beijing 100085, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Bo,He, Guangzhi,Shan, Yulong,et al. Experimental and DFT study of the adsorption of N2O on transition ion-exchanged ZSM-5[J]. CATALYSIS TODAY,2019,327:177-181.
APA	Zhang, Bo,He, Guangzhi,Shan, Yulong,&He, Hong.(2019).Experimental and DFT study of the adsorption of N2O on transition ion-exchanged ZSM-5.CATALYSIS TODAY,327,177-181.
MLA	Zhang, Bo,et al."Experimental and DFT study of the adsorption of N2O on transition ion-exchanged ZSM-5".CATALYSIS TODAY 327(2019):177-181.