苏丹红TiO_2光催化降解活性与分子电子结构相关性研究  

Study on Correlativity between Photocatalytic Activity of TiO_2 and Molecular Electronic Structure for Sudan Degradation

作　　者：罗世霞[1] 张笑一[1] 杨廷美[1] 张思亭[1] 关四维[1] 胡继伟 王正武[3] 

机构地区：[1]贵州师范大学理学院,贵州贵阳550001 [2]贵州省山地环境信息系统和生态环境保护重点实验室,贵州贵阳550001 [3]上海交通大学农业与生物学院食品科学与工程系,上海200240

出　　处：《食品科学》2008年第9期41-44,共4页Food Science

基　　金：教育部"春晖计划"合作科研项目(Z2005-1-52001);贵州省科学技术基金项目[(2005)2012]

摘　　要：以TiO2为光催化剂,对Ⅰ、Ⅱ、Ⅲ、Ⅳ号苏丹红进行光催化降解实验,并采用量子化学方法密度泛函理论B3LYP/6-31G**计算苏丹红的分子电子结构,研究苏丹红TiO2光催化降解活性与分子电子结构的相关性。结果表明,苏丹红的光催化降解活性与分子电子结构存在密切的相关性,按照苏丹红Ⅰ、Ⅱ、Ⅲ、Ⅳ的顺序,偶极矩增大、最高占有轨道能量升高、电子光谱激发能降低、HOMO-LUMO能隙减小、C-N或N=N键的键级减小,光催化降解活性逐渐升高。The photocatalytic degradation processes of sudan Ⅰ、Ⅱ、Ⅲ and Ⅳ were studied by using TiO2 photocatalyst. The correlativity between molecule electronic structure and photocatalytic activity of sudan was investigated by using quantum chemical method （density functional theory） B3LYP/6-31 G＊＊ via calculating electronic structure changes. The results showed that the photocatalytic activity of sudan I to IV could be described better by their electronic structures. With the order of sudan Ⅰ、Ⅱ、Ⅲ and Ⅳ, increasing the dipole moment and energy of HOMO and decreasing excitation energy of electronic spectrum, HOMO-LUMO gap and the bond order of C-N or N=N lead to increase of the photocatalytic degradation activity.

关 键 词：苏丹红 光催化降解 电子结构 

分 类 号：TS207.7[轻工技术与工程—食品科学]