PMID- 28342352
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20180119
LR  - 20180119
IS  - 1873-3336 (Electronic)
IS  - 0304-3894 (Linking)
VI  - 333
DP  - 2017 Jul 5
TI  - Mechanochemical mechanism of rapid dechlorination of hexachlorobenzene.
PG  - 116-127
LID - S0304-3894(17)30186-3 [pii]
LID - 10.1016/j.jhazmat.2017.03.022 [doi]
AB  - Recent researches indicate that mechanochemical treatment (MCT) is a promising 
      method to degrade the environmental hazards, especially in the area of persistent 
      organic pollutants (POPs) disposal. However, the mechanochemical dechlorination 
      mechanism of POPs still needs to be further verified. In this mechanochemical 
      process, hexachlorobenzene (HCB) was chosen as a model pollutant with aluminum 
      and alumina (Al+Al(2)O(3)) powders as the co-milling regents. Both of the 
      intermediate analysis and quantum chemical calculations were adopted to elucidate 
      the free radical dechlorination mechanism of HCB. The solid residues were 
      characterized by electron spin-resonance (ESR) spectroscopy, Fourier transform 
      infrared (FTIR) spectra and X-ray photoelectron (XPS) spectra, which proposed 
      that the radicals formed in the mechanochemical process were chlorinated phenoxyl 
      radicals (CB-O). Four quantum chemical descriptors were selected in predicting 
      the intermediates and reaction pathway: (i) atomic charge, (ii) electrostatic 
      potential (ESP), (iii) frontier molecular orbitals (FMO) theory and (iv) dual 
      descriptor. Then, a stepwise dechlorination mechanism based on CB-O was proposed. 
      It was found that the intermediates and radical-related reactions in the 
      mechanochemical dechlorination of HCB are quite different from that happen in a 
      typical photocatalytic dechlorination process. Impacts of different radical 
      reactions on the dechlorination of HCB were also compared at last.
CI  - Copyright (c) 2017 Elsevier B.V. All rights reserved.
FAU - Deng, Shanshan
AU  - Deng S
AD  - Department of Solid Waste Treatment and Recycling, 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  - BCEG Environmental Remediation Co. Ltd.,No.6 Jingshun East Street, Chaoyang 
      District, Beijing 100015, China.
FAU - Feng, Nannan
AU  - Feng N
AD  - Department of Solid Waste Treatment and Recycling, 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 - Zhu, Jianxin
AU  - Zhu J
AD  - Department of Solid Waste Treatment and Recycling, 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 - Xie, Xiaofeng
AU  - Xie X
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.
LA  - eng
PT  - Journal Article
DEP - 20170312
PL  - Netherlands
TA  - J Hazard Mater
JT  - Journal of hazardous materials
JID - 9422688
OTO - NOTNLM
OT  - Dechlorination mechanism
OT  - Density functional theory (DFT)
OT  - Free radical reaction
OT  - Hexachlorobenzene (HCB)
OT  - Mechanochemical treatment
EDAT- 2017/03/28 06:00
MHDA- 2017/03/28 06:01
CRDT- 2017/03/26 06:00
PHST- 2016/12/09 00:00 [received]
PHST- 2017/02/20 00:00 [revised]
PHST- 2017/03/10 00:00 [accepted]
PHST- 2017/03/28 06:00 [pubmed]
PHST- 2017/03/28 06:01 [medline]
PHST- 2017/03/26 06:00 [entrez]
AID - S0304-3894(17)30186-3 [pii]
AID - 10.1016/j.jhazmat.2017.03.022 [doi]
PST - ppublish
SO  - J Hazard Mater. 2017 Jul 5;333:116-127. doi: 10.1016/j.jhazmat.2017.03.022. Epub 
      2017 Mar 12.