Experimental and theoretical studies of surface nitrate species on Ag/Al(2)O(3) using DRIFTS and DFT

CORC > 生态环境研究中心 > 中国科学院生态环境研究中心 > 大气环境科学实验室

	Experimental and theoretical studies of surface nitrate species on Ag/Al(2)O(3) using DRIFTS and DFT
	Zhang, Xiuli; He, Hong; Gao, Hongwei; Yu, Yunbo
刊名	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
	2008-12-15
卷号	71 期号:4 页码:1446-1451
关键词	DFT DRIFTS TPD Nitrate Ag/Al(2)O(3)
英文摘要	Surface nitrate (NO(3)(-)) species on the Ag/Al(2)O(3) play an important role in the selective catalytic reduction (SCR) of NO(x). In this study, the formation and configuration of surface nitrate NO(3)(-)(ads) species on Ag/Al(2)O(3) and Al(2)O(3) in the oxidation of NO have been studied using in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and density functional theory (DFT) calculations. Different nitrates species (bridging, bidentate and monodentate) were observed by in situ DRIFTS and validated by DFT calculations results. Attention was especially focused on the proposal of two different bidentate nitrates species (a normal bidentate and an isolated bidentate). In addition, the thermal stability of different surface nitrate species was discussed based on the adsorption energies calculations, DRIFTS, and temperature-programmed desorption (TPD) results. It was suggested that the decomposition and desorption of the surface nitrate species could be controlled by kinetics. (c) 2008 Elsevier B.V. All rights reserved.
WOS记录号	WOS:000261249100045
内容类型	期刊论文
源URL	[http://ir.rcees.ac.cn/handle/311016/21890]
专题	生态环境研究中心_大气环境科学实验室
推荐引用方式 GB/T 7714	Zhang, Xiuli,He, Hong,Gao, Hongwei,et al. Experimental and theoretical studies of surface nitrate species on Ag/Al(2)O(3) using DRIFTS and DFT[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2008,71(4):1446-1451.
APA	Zhang, Xiuli,He, Hong,Gao, Hongwei,&Yu, Yunbo.(2008).Experimental and theoretical studies of surface nitrate species on Ag/Al(2)O(3) using DRIFTS and DFT.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,71(4),1446-1451.
MLA	Zhang, Xiuli,et al."Experimental and theoretical studies of surface nitrate species on Ag/Al(2)O(3) using DRIFTS and DFT".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 71.4(2008):1446-1451.