title: Theoretical study on the degradation reaction of octachlorinated dibenzo-p-dioxin with atomic oxygen O((3)P) in dielectric barrier discharge reactor.
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.
authors.affiliation: Environment Research Institute, Shandong University, Jinan 250100, China.
authors.forename: Chen
authors.initials: C
authors.lastname: Gong
authors.affiliation: Environment Research Institute, Shandong University, Jinan 250100, China. Electronic address: sxmwch@sdu.edu.cn.
authors.forename: Xiaomin
authors.initials: X
authors.lastname: Sun
authors.affiliation: Environment Research Institute, Shandong University, Jinan 250100, China.
authors.forename: Chenxi
authors.initials: C
authors.lastname: Zhang
authors.affiliation: Environment Research Institute, Shandong University, Jinan 250100, China.
authors.forename: Jingtian
authors.initials: J
authors.lastname: Hu
authors.affiliation: College of Chemical Engineering, Beijing Institute of Petrochemical Technology, Beijing 102617, China.
authors.forename: Chuansong
authors.initials: C
authors.lastname: Qi
mesh_terms: D002713:Chlorine / Q000737:chemistry*; D004147:Dioxins / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry*
chemical_list: D004147:Dioxins; D002713:Chlorine; C020887:dibenzo(1,4)dioxin; D010100:Oxygen
keywords: Atomic oxygen; Dechlorination reaction; Dielectric barrier discharge; OCDD