PMID- 29609149
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20190923
LR  - 20190923
IS  - 1873-3336 (Electronic)
IS  - 0304-3894 (Linking)
VI  - 352
DP  - 2018 Jun 15
TI  - Mechanochemical formation of chlorinated phenoxy radicals and their roles in the 
      remediation of hexachlorobenzene contaminated soil.
PG  - 172-181
LID - S0304-3894(18)30206-1 [pii]
LID - 10.1016/j.jhazmat.2018.03.045 [doi]
AB  - Mechanochemical degradation (MCD) is a promising eco-friendly method to dispose 
      persistent organic pollutants (POPs). Mechanically induced free-radical attack 
      was thought to be one of the key elements in initiating and accelerating the 
      dechlorination and degradation of POPs. In this study, mechanochemical formation 
      of free-radicals and their roles in the remediation of hexachlorobenzene (HCB) 
      contaminated soil were explored using both of experimental analysis and quantum 
      chemical calculations. It was found that chlorinated phenoxy radicals(CB-O) can 
      be produced in the milling process and they played a vital role in the 
      dechlorination of HCB, based on the results of electron spin-resonance (ESR) and 
      X-ray photoelectron spectra (XPS). Two transition states of mechanochemical 
      reaction along the formation of pentachlorinated phenoxy radical (PeCB-O) were 
      located, with the energy barriers of 39.4 and 3.4 kJ/mol. The localized orbital 
      locator (LOL), Mayer bond order and topological analysis were also implemented to 
      depict the process in detail. Free-radical attack dominated dechlorination 
      pathway of HCB in the MCD process was also verified by the Fukui function 
      analysis. The study on the mechanically-induced generation of free-radicals and 
      their associated modes of action on the degradation of HCB will provide a deep 
      insight into mechanochemical remediation mechanism of POPs contaminated soil.
CI  - Copyright (c) 2018 Elsevier B.V. All rights reserved.
FAU - Deng, Shanshan
AU  - Deng S
AD  - Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, 18 
      Shuangqing Road, Beijing 100085, China; University of Chinese Academy of 
      Sciences, Beijing 100049, China.
FAU - Feng, Nannan
AU  - Feng N
AD  - Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, 18 
      Shuangqing Road, Beijing 100085, China; University of Chinese Academy of 
      Sciences, Beijing 100049, China.
FAU - Kang, Shaoguo
AU  - Kang S
AD  - Yunnan Institute of Environmental Science, Kunming 650034, China.
FAU - Zhu, Jianxin
AU  - Zhu J
AD  - Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, 18 
      Shuangqing Road, Beijing 100085, China; University of Chinese Academy of 
      Sciences, Beijing 100049, China. Electronic address: zhujx@rcees.ac.cn.
FAU - Yu, Bo
AU  - Yu B
AD  - Institute of Nuclear and New Energy Technology, Tsinghua University, Haidian 
      District, Beijing 100084, China.
FAU - Chen, Jing
AU  - Chen J
AD  - Institute of Nuclear and New Energy Technology, Tsinghua University, Haidian 
      District, Beijing 100084, China.
FAU - Xie, Xiaofeng
AU  - Xie X
AD  - Institute of Nuclear and New Energy Technology, Tsinghua University, Haidian 
      District, Beijing 100084, China.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20180326
PL  - Netherlands
TA  - J Hazard Mater
JT  - Journal of hazardous materials
JID - 9422688
SB  - IM
OTO - NOTNLM
OT  - Dechlorination Pathway
OT  - Density functional theory (DFT)
OT  - Free-radical reaction
OT  - Mechanochemical Degradation (MCD)
OT  - Transition states
EDAT- 2018/04/03 06:00
MHDA- 2018/04/03 06:01
CRDT- 2018/04/03 06:00
PHST- 2017/09/10 00:00 [received]
PHST- 2018/03/20 00:00 [revised]
PHST- 2018/03/23 00:00 [accepted]
PHST- 2018/04/03 06:00 [pubmed]
PHST- 2018/04/03 06:01 [medline]
PHST- 2018/04/03 06:00 [entrez]
AID - S0304-3894(18)30206-1 [pii]
AID - 10.1016/j.jhazmat.2018.03.045 [doi]
PST - ppublish
SO  - J Hazard Mater. 2018 Jun 15;352:172-181. doi: 10.1016/j.jhazmat.2018.03.045. Epub 
      2018 Mar 26.