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

Authors

  • Jiaming Zhang
    • School of Environmental Science and EngineeringShandong University
    • National Engineering Laboratory for Coal-fired Pollutants Emission ReductionShandong University
    • School of Environmental Science and EngineeringShandong University
    • National Engineering Laboratory for Coal-fired Pollutants Emission ReductionShandong University
  • Youmin Sun
    • School of Municipal and Environmental EngineeringShandong Jianzhu University
  • Xiaohua Ren
    • School of Environmental Science and EngineeringShandong University
Article

DOI: 10.1007/s11164-012-1015-x

Cite this article as:
Zhang, J., Ma, C., Sun, Y. et al. Res Chem Intermed (2014) 40: 973. doi:10.1007/s11164-012-1015-x

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

Copyright information

© Springer Science+Business Media Dordrecht 2013