Photodegradation of Pentachlorophenol and Its Degradation Pathways Predicted Using Density Functional Theory

DOI Web Site Web Site 19 References
  • SUEGARA Junya
    Public Enterprises Agency, Kanagawa Prefectural Government
  • NAKAI Satoshi
    Department of Chemical Engineering, Tokyo University of Agriculture and Technology
  • ESPINO Maria P.
    Department of Chemical Engineering, Tokyo University of Agriculture and Technology
  • LEE Byung-Dae
    Department of Environmental Science, Uiduk University
  • WATANABE Youichi
    Department of Chemical Engineering, Tokyo University of Agriculture and Technology
  • YONEDA Kenichi
    Department of Chemical Engineering, Tokyo University of Agriculture and Technology
  • HOSOMI Masaaki
    Department of Chemical Engineering, Tokyo University of Agriculture and Technology

Bibliographic Information

Other Title
  • ペンタクロロフェノールの光分解及びＤＦＴ法による分解経路の推定
  • ペンタクロロフェノール ノ ヒカリ ブンカイ オヨビ DFTホウ ニ ヨル ブンカイ ケイロ ノ スイテイ

Search this article

Description

The objectives of the present research were (i) to report the mass balance of chlorine during pentachlorophenol (PCP) photodegradation and (ii) to reveal the photodegradation pathway experimentally with a theoretical proof based on the density functional theory (DFT). The chlorine of PCP was completely mineralized to produce chloride ions after 24 hours of UV irradiation. As intermediates, 2,3,5,6-tetrachlorophenol, 2,3,4,6-tetrachlorophenol and 2,5-dichlorophenol were identified. At least 80% of the chlorine balance during PCP photodegradation was accounted by PCP, these intermediates, and chloride ions. A DFT calculation showed differences in the C-Cl bond dissociation energy level and the positions of respective PCP molecular and the PCP intermediates. The dechlorination intermediates predicted using the calculated C-Cl bond dissociation energy were consistent with those experimentally confirmed, indicating the feasibility of this theoretical method in predicting the dechlorination pathway.

Journal

References(19)*help

See more

Keywords

Details 詳細情報について

Report a problem

Back to top