Theoretical study on the degradation reaction of octachlorinated dibenzo-p-dioxin with atomic oxygen O(3P) in dielectric barrier discharge reactor

Chen Gong , Xiaomin Sun , Chenxi Zhang , Jingtian Hu , Chuansong Qi


Received April 25, 2013,Revised October 28, 2013, Accepted , Available online November 20, 2014

Volume 26,2014,Pages 2283-2289

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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