A Molecular Mechanism of Fenton Oxidation Degradation of m-Xylene  

作　　者：赵加民 袁迎 周如金 

机构地区：[1]Chemical Engineering College, Guangdong University of Petrochemical Technology

出　　处：《Chinese Journal of Structural Chemistry》2018年第9期1363-1370,共8页结构化学（英文）

基　　金：Supported by the research and practice project of scientific and technological innovation of school enterprise cooperation in Guangdong University of Petrochemical Technology(660648)

摘　　要：Density functional theory（DFT） quantum chemical method was used to study the process of meta-xylene Fenton oxidation. The EHOMO energies of meta-xylene molecules are higher, so they have better ability to provide electron and prone to the nucleophilic reaction. M-xylene mainly reacts with OH free radical in addition reactions. And the position of C（6） is most likely to react with the OH free radical, rather than the C（3）, which is the most difficult to occur. According to all the above results, the most likely reaction mechanism of advanced oxidation degradation of meta-xylene is determined.Density functional theory（DFT） quantum chemical method was used to study the process of meta-xylene Fenton oxidation. The EHOMO energies of meta-xylene molecules are higher, so they have better ability to provide electron and prone to the nucleophilic reaction. M-xylene mainly reacts with OH free radical in addition reactions. And the position of C（6） is most likely to react with the OH free radical, rather than the C（3）, which is the most difficult to occur. According to all the above results, the most likely reaction mechanism of advanced oxidation degradation of meta-xylene is determined.

关 键 词：molecular simulation Fenton oxidation meta-xylene reaction mechanism 

分 类 号：X703[环境科学与工程—环境工程] O643.12[理学—物理化学]