Improved hydroxyl radical production by electric-field-induced catalysis in O₃/H₂O₂ process: A reactive molecular dynamics perspective

Y Han and BJ Wei and XQ Guo and TF Jiao, JOURNAL OF MOLECULAR LIQUIDS, 369, 120966 (2023).

DOI: 10.1016/j.molliq.2022.120966

O-3/H2O2 process, as a well-used ozone advanced oxidation technology, has been considered to be suitable for treating a variety of organic wastewater. However, the low solubility of ozone in hydrogen peroxide aqueous solution makes the catalytic effect to ozone reaction unsatisfactory. In this study, a novel method of external electric field (EEF) catalyzing O-3/H2O2 process was proposed. The chemical reaction in O-3/H2O2 process under EEF were investigated by reaction molecular dynamics simulation. The mechanism of the catalytic effect of EEF on chemical reactions in the O-3/H2O2 system was revealed by analyzing the system energy, hydrogen bond energy, reaction rate and degree of reaction of the reactants, and the amount of reaction products under EEF with different strength. The results show that EEF can significantly promote the ionization reaction of H2O2 to produce more HO- 2, which further promote the reaction of O-3, thus ultimately leads to the increase of center dot OH production and generation rate. In addition, the catalytic effect of EEF is proportional to the field strength. When the amount of ozone is constant, the concentration of hydrogen peroxide will affect the catalytic effect of EEF. (c) 2022 Elsevier B.V. All rights reserved.

Return to Publications page