吲哚和喹啉在活性炭表面的吸附的分子机理研究  

The Adsorption Mechanism of Indole and Quinoline on Active Carbon, a DFT Study

作　　者：孙文晶[1] 文婕[2] 

机构地区：[1]广东医学院中美肿瘤研究所,广东东莞523808 [2]西南石油大学学化工学院,四川成都610500

出　　处：《广东化工》2015年第14期293-294,共2页Guangdong Chemical Industry

基　　金：西南石油大学校级基金(2012XJZ038);广东医学院博士启动基金(2XB13088)

摘　　要：文章使用密度泛函方法,考察了吲哚和喹啉两种小分子化合物在活性炭表面的吸附机理。使用吸附能、前线轨道及态密度分析阐释了吸附机理。结果表明,喹啉具有更高的吸附能,这是因为喹啉分子的能隙更小,更加活泼。In the work, we investigated the adsorption mechanism of indole and quinoline on active carbon by density functional methods. The adsorption energy, frontier molecular orbital analysis and density of states analysis were carried out for explaining adsorption mechanism. The results show that the adsorption energy of quinoline is larger than that of indole. This is because quinoline has less energy gap and thus is more reactive.

关 键 词：吲哚 喹啉 活性炭 

分 类 号：O626.323[理学—有机化学]