甲醛光催化降解反应机理的量子化学研究  

Theoretical studies on the reaction mechanism of formaldehyde photocatalytic degradation

作　　者：毕慧敏[1] 谢鹏涛[1] 刘妍[1] 游富英[1] 胡俊平[1] 

机构地区：[1]邯郸学院化学系,河北邯郸056002

出　　处：《分子科学学报》2010年第6期410-415,共6页Journal of Molecular Science

基　　金：河北省科学技术研究与发展指导计划项目(07276731;07276433);邯郸市科学技术研究与发展指令计划(0823108064-3);邯郸学院博士硕士科研启动经费项目(2007009)

摘　　要：分别采用B3LYP,MP2方法在6-311++G(2df,pd)水平研究了甲醛光催化降解反应的微观机理,找到了可能的反应通道,预测反应产物为HCOOH与H2O.并得到了各反应通道的反应物、中间体、过渡态和产物的优化构型、谐振频率.成功地解释了实验结论.从键长和能量的变化角度,讨论了化学反应过程中化学键的变化规律,整个反应通道中各势能面均较低,从理论角度分析该反应室温下能够进行,为空气中的甲醛降解反应的实验研究提供理论依据.The reaction mechanism of formaldehyde photocatalytic degradation was investigated by using B3LYP and MP2 methods with the 6-311＋＋G（2df,pd） basis sets,and the possible reaction channels were found.HCOOH and H2O have the predicted products of the reaction.According to calculation,intermediates,transition states and products were optimized,and IRC calculations were carried out.The calculated results successfully explained the conclusion of the experimental study.From the view of bond length and energy analysis,the changes of chemical bonds in the reactions were discussed.The results showed that the potential energy of the reaction is low,it shonld occur at room temperature.The study will be helpful for the experimental research of the formaldehyde photocatalytic degradation.

关 键 词：甲醛 光催化降解 反应机理 过渡态 

分 类 号：O641[理学—物理化学]