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.

• Periodical: Advanced Materials Research (Volumes 726-731)
• Pages: 2310-2315
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.726-731.2310
• Online since: August 2013
• Authors: Jian Ping Li, Yu Yan Hu, De Zhen Chen, Xian Wei Li
• Keywords: Hydrated Ferric Ions, Hydrothermal, Mechanism, Mono-Chlorobenzene, Quantum Chemical Methods

References

[1] VERSCHUEREN K: Handbook of Environmental Data on Organic Chemicals[M]. New York: Van Nostrand Reinhold Co, (1983)

[2] Higginbotham, G.R., Huang, Anita, Firestone, D., Verrett, Jacqueline, Ress, J. & Campbell, A. D. (1968): Chemical and toxicological evaluations of isolated and synthetic chloro derivatives of dibenzeo-p-dioxin. Nature, Lond. 220, 702

DOI: 10.1038/220702a0

[3] US Environmental Protection Agency: National Pollutant Discharge Elimination System [Z]. Washington D C: US Government Printing Office, (1980-1988)

[4] LIU Y H, YANG F L, YUE P, et al: Catalytic dechlorination of chlorophenols in water by palladium/iron[A]. Asia-Pacific Chemical Reaction Engineering Symposium 99 [C]. Hong Kong: [s n] (1999), 551-556

[5] Yuyan Hu, PengfeiZahng, Dezhen Chen, et al: Hydrothermal treatment of municipal solid waste incineration fly ash for dioxin decomposition, Journal of Hazardous Materials (2011), in press

DOI: 10.1016/j.jhazmat.2011.05.068

[6] Andreas Karachalios: On the Making of Quantum Chemistry in Germany. Stud. Hist.Phil. Mod. Phys., Vol. 31, No. 4 (2000), P. 493-510

[7] Yamada S, Naito Y, Takada M, et al: Photodegration of hexachlorobenzene and theoretical prediction of its degradation pathways using quantum chemical calculation [J]. Chemosphere (2008), 70(4): 731-736

DOI: 10.1016/j.chemosphere.2007.06.039