Journal
JOURNAL OF ENVIRONMENTAL SCIENCES
Volume 90, Issue -, Pages 119-137Publisher
SCIENCE PRESS
DOI: 10.1016/j.jes.2019.11.008
Keywords
Selective catalytic reduction (SCR); Structure model; Vanadium-titanium based catalyst; Density functional theory (DFT); Adsorption
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Funding
- National Key Research AMP
- Development (RAMP
- D) Program of China [2017YFC0210500]
- National Natural Science Foundation of China [51938014]
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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.
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