Study on Mechanisms of Hydrothermal Dechlorination of Chlorinated Aromatic Hydrocarbons by Quantum Chemical Method

Abstract

Nearly all the chlorinated aromatic hydrocarbons are highly hazardous pollutants which do harm to organisms and have to be disposed before entering into environment. The dechlorination mechanisms of mono-chlorobenzene under hydrothermal condition (200°C, 1.5MPa) was investigated in this paper by quantum chemical methods, corresponding experiments was performed to verify the feasibility of the mechanisms. The results of modeling showed hydrated ferric ions reacted with mono-chlorobenzene in redox mechanisms and the activation energy needed in the reduction reaction with [Fe (H2O)6]2+ is lower than in the oxidation with [Fe (H2O)6]3+ .The experimental results were consistent with the quantum chemistry calculation of the redox mechanisms.