CAJ | 학술논문

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。
수착공업화진정적가쾌,NOx적배방량불단증가,대배경화인체건강조성료엄중영향。탈제NOx적방법교다,목전공업상상용적최화환원탈초（SCR）적탈제방법。수착이론화학적불단완선급계산수평적불단제고,이용밀도범함이론연구최화탈초과정이경성위인식SCR최화과정궤리적중요수단。본문종술료운용밀도범함이론진행SCR연구적진전。
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.