Article

Research on Chemical Intermediates

, Volume 40, Issue 3, pp 973-990

Hydroxyl radical reactions with 2-chlorophenol as a model for oxidation in supercritical water

  • Jiaming ZhangAffiliated withSchool of Environmental Science and Engineering, Shandong UniversityNational Engineering Laboratory for Coal-fired Pollutants Emission Reduction, Shandong University
  • , Chunyuan MaAffiliated withSchool of Environmental Science and Engineering, Shandong UniversityNational Engineering Laboratory for Coal-fired Pollutants Emission Reduction, Shandong University Email author 
  • , Youmin SunAffiliated withSchool of Municipal and Environmental Engineering, Shandong Jianzhu University
  • , Xiaohua RenAffiliated withSchool of Environmental Science and Engineering, Shandong University

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Abstract

To determine the detailed mechanism of 2-chlorophenol (2-CP) oxidation in supercritical water, both the experiments and theoretical calculations were conducted in this paper. A set of experiments was performed to oxidize 2-CP in supercritical water under temperatures of 380–420 °C, pressure of 25 MPa, residence times of 0–60 s, and H2O2 as oxidant. By determining the molar yields of products, the primary single-ring products were identified as chlorohydroquinone, 2,4-dichlorophenol (2,4-DCP), 2,6-DCP, and 4-CP. The trends for the molar yields of the four products were analyzed at various temperatures and residence times. And built upon the trends, the possible reaction pathways were conjectured. Subsequently, the reaction mechanism was further verified by theoretical calculations, in which density functional theory was adopted as the computational method. The calculated results have well illustrated the experimental results and ascertained the reaction paths we proposed.

Keywords

2-Chlorophenol Supercritical water Hydroxyl radical Theoretical calculation