Theoretical study on the degradation reaction of octachlorinated dibenzo-p-dioxin with atomic oxygen O(3P) in dielectric barrier discharge reactor |
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| Authors: | Chen Gong Xiaomin Sun Chenxi Zhang Jingtian Hu and Chuansong Qi |
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| Institution: | Environment Research Institute, Shandong University, Jinan 250100, China;Environment Research Institute, Shandong University, Jinan 250100, China;Environment Research Institute, Shandong University, Jinan 250100, China;Environment Research Institute, Shandong University, Jinan 250100, China;College of Chemical Engineering, Beijing Institute of Petrochemical Technology, Beijing 102617, China |
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| Abstract: | Dielectric barrier discharges (DBD) have been used in the degradation of dioxins due to the large number of excimers and free radicals produced in discharge process. In this article, the density functional theory (DFT) is used to study the degradation mechanism of octachlorinated dibenzo-p-dioxin (OCDD) with the atomic oxygen O(3P) in DBD reactor. The reactants, intermediates, transition states and products are optimized at the MPWB1K/6-31+G(d,p) level. The vibrational frequencies have been calculated at the same level. The reaction pathways and mechanisms are analyzed in detail. The effect of removing the chlorine atom on environment also has been discussed. |
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| Keywords: | OCDD Dechlorination reaction Dielectric barrier discharge Atomic oxygen |
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