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Density functional theory (DFT) studies of vanadium-titanium based selective catalytic reduction (SCR) catalysts
Zhao, Ziwei1; Li, Erwei1; Qin, Yu2; Liu, Xiaolong1; Zou, Yang1; Wu, Heng1; Zhu, Tingyu1,3
2020-04-01
Source PublicationJOURNAL OF ENVIRONMENTAL SCIENCES
ISSN1001-0742
Volume90Pages:119-137
AbstractBased 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.
KeywordSelective catalytic reduction (SCR) Structure model Vanadium-titanium based catalyst Density functional theory (DFT) Adsorption
DOI10.1016/j.jes.2019.11.008
Language英语
WOS KeywordTIO2 ANATASE ; NITRIC-OXIDE ; PERIODIC DFT ; IN-SITU ; CHEMICAL DEACTIVATION ; MERCURY OXIDATION ; REACTION PATHWAYS ; LUBRICATION OILS ; UREA SOLUTION ; ACTIVE-SITES
Funding ProjectNational Key Research & Development (R&D) Program of China[2017YFC0210500] ; National Natural Science Foundation of China[51938014]
WOS Research AreaEnvironmental Sciences & Ecology
WOS SubjectEnvironmental Sciences
Funding OrganizationNational Key Research & Development (R&D) Program of China ; National Natural Science Foundation of China
WOS IDWOS:000513920600013
PublisherSCIENCE PRESS
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Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/39417
Collection中国科学院过程工程研究所
Corresponding AuthorLiu, Xiaolong; Zhu, Tingyu
Affiliation1.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
Recommended Citation
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.
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