Journal of Jilin University Science Edition

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Study on Degradation Pathway of Chlorinated Flame RetardantsDechlorane Plus Based on  Quantum Chemistry Theory

WANG Haizhu1,2, HAI Yina1, XU Ying3, DU Bochuan4, ZHANG Siyu5, FAN Jie1   

  1. 1. State Key Labcratory of High Power Semiconductor Laser, Changchun University of Science and Technology, Changchun 130022, China; 2. Beijing Key Laboratory for Emerging OrganicContaminants Control, Tsinghua University, Beijing 100084, China; 3. School of Physics, Northeast Normal University, Changchun 130024, China; 4. College of Life Science, Jilin University, Changchun 130012, China; 5. Key Laboratory of Pollution Ecology and Environmental Engineering, Institute of Applied Ecology, Chinese Academy of Science, Shenyang 110016, China
  • Received:2015-11-16 Online:2016-07-26 Published:2016-07-20
  • Contact: XU Ying E-mail:xuy102@nenu.edu.cn

Abstract:

Based on the method of mechanochemistry and density functional theory (DFT), we calculated the bond order and dissociation energy of all the C—Cl bonds in the structure of dechlorane plus (DP) with Al and quartz sand as additives. We speculated the possible dechlorination position, and gave the main degradation pathway of DP.

Key words: mechanochemical degradation, organic pollutant, dechlorane plus (DP), quantum chemical calculation

CLC Number: 

  • O641.2