首页|期刊导航|哈尔滨工业大学学报（英文版）|DFT studies on the SCR reaction mechanism of nitrogen monoxide with propylene catalyzed by copper oxide
哈尔滨工业大学学报（英文版）2007，Vol.14Issue(3)：389-391,3.
DFT studies on the SCR reaction mechanism of nitrogen monoxide with propylene catalyzed by copper oxide
DFT studies on the SCR reaction mechanism of nitrogen monoxide with propylene catalyzed by copper oxide
摘要
Abstract
The SCR reaction mechanism of NO with C3H6catalyzed by CuO was studied by the method of Density Functional Theory (DFT) at the B3LYP/LanL2DZ levels. The optimized geometries of the stationary points on the potential surface were obtained and the transition state was confirmed by IRC and vibration analysis. The activation energy was calculated being 34. 26 kJ/mol. It was shown that propylene reacted firstly with Cu forming intermediate, and then nitrogen monoxide immediately reacted with the intermediate to be reduced. It was proved to be a direct interaction mechanism.关键词
catalyst CuO/propylene/nitrogen monoxide/immediate reaction mechanism/DFT/B3LYP calculationKey words
catalyst CuO/propylene/nitrogen monoxide/immediate reaction mechanism/DFT/B3LYP calculation分类
化学化工引用本文复制引用
TIAN Ying,XU Jing,ZHAO Jing-xiang..DFT studies on the SCR reaction mechanism of nitrogen monoxide with propylene catalyzed by copper oxide[J].哈尔滨工业大学学报（英文版）,2007,14(3):389-391,3.基金项目
Sponsored by the Education Department of Heilongjiang Province ( Grant No. 11511117). （ Grant No. 11511117）
