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

作　　者：Ziwei Zhao Erwei Li Yu Qin Xiaolong Liu Yang Zou Heng Wu Tingyu Zhu 

机构地区：[1]National Engineering Laboratory for Hydrometallurgical Cleaner Production Technology,Institute of Process Engineering,Chinese Academy of Sciences,Beijing 100190,China [2]State Key Laboratory of Solid Waste Reuse for Building Materials,Beijing Building Materials Academy of Science Research,Beijing 100041,China [3]Center for Excellence in Regional Atmospheric Environment,Institute of Urban Environment,Chinese Academy of Sciences,Xiamen 361021,China

出　　处：《Journal of Environmental Sciences》2020年第4期119-137,共19页环境科学学报（英文版）

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)

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.

关 键 词：Selective catalytic reduction(SCR) Structure model Vanadium-titanium based catalyst Density functional theory(DFT) Adsorption 

分 类 号：X701[环境科学与工程—环境工程]