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

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

doi:10.1016/j.jes.2014.09.013

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

J Environ Sci (China). 2014 Nov 1;26(11):2283-9. doi: 10.1016/j.jes.2014.09.013. Epub 2014 Sep 23.

Authors

Chen Gong¹, Xiaomin Sun², Chenxi Zhang¹, Jingtian Hu¹, Chuansong Qi³

Affiliations

¹ Environment Research Institute, Shandong University, Jinan 250100, China.
² Environment Research Institute, Shandong University, Jinan 250100, China. Electronic address: sxmwch@sdu.edu.cn.
³ College of Chemical Engineering, Beijing Institute of Petrochemical Technology, Beijing 102617, China.

PMID: 25458683
DOI: 10.1016/j.jes.2014.09.013

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((3)P) 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.

Keywords: Atomic oxygen; Dechlorination reaction; Dielectric barrier discharge; OCDD.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Chlorine / chemistry*
Dioxins / chemistry*
Oxygen / chemistry*

Substances

Dioxins
Chlorine
dibenzo(1,4)dioxin
Oxygen