Density functional theory (DFT) studies of vanadium-titanium based selective catalytic reduction (SCR) catalysts

doi:10.1016/j.jes.2019.11.008

	Density functional theory (DFT) studies of vanadium-titanium based selective catalytic reduction (SCR) catalysts
	Zhao, Ziwei 1; Li, Erwei 1; Qin, Yu 2; Liu, Xiaolong 1; Zou, Yang 1; Wu, Heng 1; Zhu, Tingyu 1,3
刊名	JOURNAL OF ENVIRONMENTAL SCIENCES
	2020-04-01
卷号	90 页码:119-137
关键词	Selective catalytic reduction (SCR) Structure model Vanadium-titanium based catalyst Density functional theory (DFT) Adsorption
ISSN号	1001-0742
DOI	10.1016/j.jes.2019.11.008
英文摘要	Based on density functional theory (DFT) and basic structure models, the chemical reactions on the surface of vanadium-titanium based selective catalytic reduction (SCR) denitrification catalysts were summarized. Reasonable structural models (non-periodic and periodic structural models) are the basis of density functional calculations. A periodic structure model was more appropriate to represent the catalyst surface, and its theoretical calculation results were more comparable with the experimental results than a non-periodic model. It is generally believed that the SCR mechanism where NH3 and NO react to produce N-2 and H2O follows an Eley-Rideal type mechanism. NH2NO was found to be an important intermediate in the SCR reaction, with multiple production routes. Simultaneously, the effects of H2O, SO2 and metal on SCR catalysts were also summarized. (C) 2019 The Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences. Published by Elsevier B.V.
资助项目	National Key Research & Development (R&D) Program of China[2017YFC0210500] ; National Natural Science Foundation of China[51938014]
WOS关键词	TIO2 ANATASE ; NITRIC-OXIDE ; PERIODIC DFT ; IN-SITU ; CHEMICAL DEACTIVATION ; MERCURY OXIDATION ; REACTION PATHWAYS ; LUBRICATION OILS ; UREA SOLUTION ; ACTIVE-SITES
WOS研究方向	Environmental Sciences & Ecology
语种	英语
出版者	SCIENCE PRESS
WOS记录号	WOS:000513920600013
资助机构	National Key Research & Development (R&D) Program of China ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/39416]
专题	中国科学院过程工程研究所
通讯作者	Liu, Xiaolong; Zhu, Tingyu
作者单位	1.Chinese Acad Sci, Inst Proc Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, Beijing 100190, Peoples R China 2.Beijing Bldg Mat Acad Sci Res, State Key Lab Solid Waste Reuse Bldg Mat, Beijing 100041, Peoples R China 3.Chinese Acad Sci, Inst Urban Environm, Ctr Excellence Reg Atmospher Environm, Xiamen 361021, Peoples R China
推荐引用方式 GB/T 7714	Zhao, Ziwei,Li, Erwei,Qin, Yu,et al. Density functional theory (DFT) studies of vanadium-titanium based selective catalytic reduction (SCR) catalysts[J]. JOURNAL OF ENVIRONMENTAL SCIENCES,2020,90:119-137.
APA	Zhao, Ziwei.,Li, Erwei.,Qin, Yu.,Liu, Xiaolong.,Zou, Yang.,...&Zhu, Tingyu.(2020).Density functional theory (DFT) studies of vanadium-titanium based selective catalytic reduction (SCR) catalysts.JOURNAL OF ENVIRONMENTAL SCIENCES,90,119-137.
MLA	Zhao, Ziwei,et al."Density functional theory (DFT) studies of vanadium-titanium based selective catalytic reduction (SCR) catalysts".JOURNAL OF ENVIRONMENTAL SCIENCES 90(2020):119-137.