Zhi-hua Wang, Zheng-cheng Wen, Jiang-rong Xu, Jiang-rong Xu, Ke-fa Cen. Theoretical Study on Destruction Mechanism of 2,3,7,8-TCDD by O3 and NO3[J]. Chinese Journal of Chemical Physics , 2010, 23(3): 303-309. doi: 10.1088/1674-0068/23/03/303-309
Citation: Zhi-hua Wang, Zheng-cheng Wen, Jiang-rong Xu, Jiang-rong Xu, Ke-fa Cen. Theoretical Study on Destruction Mechanism of 2,3,7,8-TCDD by O3 and NO3[J]. Chinese Journal of Chemical Physics , 2010, 23(3): 303-309. doi: 10.1088/1674-0068/23/03/303-309

Theoretical Study on Destruction Mechanism of 2,3,7,8-TCDD by O3 and NO3

doi: 10.1088/1674-0068/23/03/303-309
Funds:  This work was supported by the Key Project of Chinese National Programs for Foundation Researchand Development of China (No.2006CB200303) and the Specialized Research Fund for the Doctoral Program of Higher Education of China (No.200803351056).
  • Received Date: 2009-11-12
  • In order to improve the destruction effciency of dioxins and also for developing new dioxin control technology, the destruction mechanisms of 2,3,7,8-tetrachlorodihenzo-p-dioxin (2,3,7,8-TCDD) by O3 and NO3, were investigated employing quantum chemical calcula-tions. For involved reactions, the microcosmic reaction processes were analyzed and de-picted in detail based on geometry optimizations made by the B3LYP/6-31G(d) method. At the same time, the reaction activation energies were also calculated at the MP2/6-311G(d,p)//B3LYP/6-31G(d) level. Configuration analysis indicated that 2,3,7,8-TCDD could be destroyed by O3 and NO3 in two different ways. The destruction of 2,3,7,8-TCDD by O3 proceeded via the addition of O3 and the cleavage of C=C while the destruction of 2,3,7,8-TCDD by NO3 proceeded via the substitution of chlorine by NO3. Calculated re-sults show that, the activation energy of the destruction reaction of 2,3,7,8-TCDD by NO3 (267.48 kJ/mol) is much larger than that of the destruction reaction of 2,3,7,8-TCDD by O3 (51.20 kJ/mol). This indicated that the destruction of 2,3,7,8-TCDD by O3 is much more effcient than that of 2,3,7,8-TCDD by NO3. The reason why the activation energy for the destruction reaction of 2,3,7,8-TCDD by NO3 is so large, is also discussed.
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Theoretical Study on Destruction Mechanism of 2,3,7,8-TCDD by O3 and NO3

doi: 10.1088/1674-0068/23/03/303-309
Funds:  This work was supported by the Key Project of Chinese National Programs for Foundation Researchand Development of China (No.2006CB200303) and the Specialized Research Fund for the Doctoral Program of Higher Education of China (No.200803351056).

Abstract: In order to improve the destruction effciency of dioxins and also for developing new dioxin control technology, the destruction mechanisms of 2,3,7,8-tetrachlorodihenzo-p-dioxin (2,3,7,8-TCDD) by O3 and NO3, were investigated employing quantum chemical calcula-tions. For involved reactions, the microcosmic reaction processes were analyzed and de-picted in detail based on geometry optimizations made by the B3LYP/6-31G(d) method. At the same time, the reaction activation energies were also calculated at the MP2/6-311G(d,p)//B3LYP/6-31G(d) level. Configuration analysis indicated that 2,3,7,8-TCDD could be destroyed by O3 and NO3 in two different ways. The destruction of 2,3,7,8-TCDD by O3 proceeded via the addition of O3 and the cleavage of C=C while the destruction of 2,3,7,8-TCDD by NO3 proceeded via the substitution of chlorine by NO3. Calculated re-sults show that, the activation energy of the destruction reaction of 2,3,7,8-TCDD by NO3 (267.48 kJ/mol) is much larger than that of the destruction reaction of 2,3,7,8-TCDD by O3 (51.20 kJ/mol). This indicated that the destruction of 2,3,7,8-TCDD by O3 is much more effcient than that of 2,3,7,8-TCDD by NO3. The reason why the activation energy for the destruction reaction of 2,3,7,8-TCDD by NO3 is so large, is also discussed.

Zhi-hua Wang, Zheng-cheng Wen, Jiang-rong Xu, Jiang-rong Xu, Ke-fa Cen. Theoretical Study on Destruction Mechanism of 2,3,7,8-TCDD by O3 and NO3[J]. Chinese Journal of Chemical Physics , 2010, 23(3): 303-309. doi: 10.1088/1674-0068/23/03/303-309
Citation: Zhi-hua Wang, Zheng-cheng Wen, Jiang-rong Xu, Jiang-rong Xu, Ke-fa Cen. Theoretical Study on Destruction Mechanism of 2,3,7,8-TCDD by O3 and NO3[J]. Chinese Journal of Chemical Physics , 2010, 23(3): 303-309. doi: 10.1088/1674-0068/23/03/303-309

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