VO_(3)/锐钛矿TiO_(2)(101)面NH_(3)选择催化还原NO反应机理DFT研究  

Density functional theory study on the reaction mechanism of selective catalytic reduction of NO by NH_(3)on VO_(3)/TiO_(2)(101)surfaces

作　　者：努娜 邱楠 程琳[1] NU Na;QIU Nan;CHENG Lin(School of Chemical Engineering,Inner Mongolia University of Technology,Hohhot 010051,China)

机构地区：[1]内蒙古工业大学化工学院,呼和浩特010051

出　　处：《内蒙古工业大学学报（自然科学版）》2023年第3期217-224,共8页Journal of Inner Mongolia University of Technology：Natural Science Edition

基　　金：内蒙古自治区高等学校创新团队发展计划项目(NMGIR2214);2021年度“西部之光”人才培养计划项目;2022年度内蒙古自治区“草原英才”项目。

摘　　要：采用密度泛函理论(DFT)研究了VO_(3)/锐钛矿TiO_(2)(101)面的NH_(3)选择催化还原NO(NH_(3)-SCR)的反应机理,探讨了关键中间体NH_(2)NO的形成及分解路径,提出了完整的SCR反应催化循环过程,通过与纯TiO_(2)(101)表面上NH_(3)分子吸附和解离过程进行对比,发现VO_(3)单体结构负载在锐钛矿型TiO_(2)(101)表面上会降低NH_(3)分子的活化能垒,进而提高反应活性,提出了VO_(3)/TiO_(2)(101)催化剂的完整SCR催化循环过程以及VO_(3)对其SCR催化活性的影响。The reaction mechanism of selective catalytic reduction of NO(NH_(3)-SCR)with NH_(3) on the VO_(3)/anatase TiO_(2)(101)surface was investigated using density flooding theory(DFT),and the formation and decomposition pathways of the key intermediate NH_(2)NO were explored,and the complete catalytic cycle process of the SCR reaction was proposed,and by comparing with the adsorption and dissociation processes of NH_(3) molecules on the pure TiO_(2)(101)surface The complete SCR catalytic cycle process of the VO_(3)/TiO_(2)(101)catalyst and the effect of VO_(3)on its SCR catalytic activity are presented.

关 键 词：钒钛基催化剂 单体钒氧化物(VO_(3)) SCR反应 密度泛函理论DFT 

分 类 号：O64[理学—物理化学]