【摘 要】
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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
【机 构】
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Dept.of Chemistry Harbin Normal University,Dept.of Chemistry,Harbin Normal University,Dept.of Chemis
【出 处】
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Journal of Harbin Institute of Technology
论文部分内容阅读
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.
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 were the transition surface was was confirmed by IRC and vibration analysis. The activation energy was calculated as 34.26 kJ / mol. It was shown that the resulting composite energy was formed 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.
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