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 nonperiodic model.It is generally believed that the SCR mechanism where NH3 and NO react to produce N2 and H2 O follows an Eley-Rideal type mechanism.NH2 NO was found to be an important intermediate in the SCR reaction,with multiple production routes.Simultaneously,the effects of H2 O,SO2 and metal on SCR catalysts were also summarized.
基金
supported by the National Key Research&Development(R&D)Program of China(No.2017YFC0210500)
the National Natural Science Foundation of China(No.51938014)
作者简介
Corresponding author:X.Liu,E-mail addresses:liuxl@ipe.ac.cn;Corresponding author:T.Zhu,tyzhu@ipe.ac.cn;contributed equally to this work:Ziwei Zhao;contributed equally to this work:Erwei Li
