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 el...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.展开更多
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)
文摘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.
