催化还原脱硝的密度泛函理论研究进展  

Research Pprogress on SCR by Density Functional Theory

作　　者：张旭旭[1] 王芙蓉[1] 王乐夫[1] 李雪辉[1] 

机构地区：[1]华南理工大学化学化工学院,广东广州510640

出　　处：《广州化工》2012年第13期45-48,共4页GuangZhou Chemical Industry

摘　　要：随着工业化进程的加快,NOx的排放量不断增加,对环境和人体健康造成了严重影响。脱除NOx的方法较多,目前工业上常用的催化还原脱硝(SCR)的脱除方法。随着理论化学的不断完善及计算水平的不断提高,利用密度泛函理论研究催化脱硝过程已经成为认识SCR催化过程机理的重要手段。本文综述了运用密度泛函理论进行SCR研究的进展。The emissions of NOx increased continuously with the development of industry progress, which made seri- ous influence to the environment and health. At present, selective catalytic reduction （SCR） was widely used for the re- moval of nitrogen oxides though there were many DeNOx techniques. Using density functional Lheory （DFT） became an important technology for the recognition of the mechanism during SCR process with the improvement of theoretical chemis- try and enhanced computational ability. The research progress about the study of SCR using DFT was briefly reviewed.

关 键 词：氮氧化物 催化还原脱硝 密度泛函理论 

分 类 号：O641[理学—物理化学]