NO在Cu^+-ZSM-5上吸附机理的量化研究  

Theoretical Study of NO Adsorption on Cu^+ - ZSM - 5

作　　者：丁波[1] 张远[1] 孙岳明[1] 

机构地区：[1]东南大学化学化工系,江苏南京210096

出　　处：《上海化工》2003年第4期22-24,共3页Shanghai Chemical Industry

摘　　要：采用密度泛函理论(DFT)的B3LYP方法,对NO在Cu^+-ZSW-5上的吸附模型进行优化,研究了电荷转移和成键情况。结果表明,与非负载型Cu^+相比,Cu^+-ZSW-5对NO的吸附性能以及活化性能均有提高,且Cu^+的3d电子向NO的π~*轨道反馈而导致NO的活化,同时Cu的σ价电子与NO的5σ电子排斥作用的减小是吸附能增加的主要原因。The structure parameters and charge transfer of NO adsorption on Cu+-ZSM - 5 were studied by Density Functional Theory (DFT). It was showed that Cu+- ZSM - 5 could strengthen the stability of adsorption model and enhance the NO decomposition activity effectively. In addition, the 3d electron of Cu+ contribute to the NO decomposition activity by dsp hybrid orbital, and the decrease of the repulsion between σ electron of Cu+ and 5σ electron of NO was the primary reason to the increase of adsorption energy.

关 键 词：B3LYP 密度泛函理论(DFT) 吸附能 电荷转移 价电子 吸附机理 吸附性能 负载型 活化性能 研究 

分 类 号：O647.3[理学—物理化学]