PCDD/Fs和PBDD/Fs水相光降解机理及金属离子效应的量子化研究任务书

 2021-08-20 00:36:50

1. 毕业设计（论文）主要目标：

揭示PCDD/Fs和PBDD/Fs的脱卤机制和Mg2 影响效应。

2. 毕业设计（论文）主要内容：

  1. 使用DFT法分别计算分析C-CI键和C-Br键的断裂能量以及激发状态下的PCDD/Fs和PBDD/Fs的能量；

  2. 利用TD-DFT法计算PCDD/Fs和PBDD/Fs的卤素替代度和卤素所处位置对光反应性的影响；

  3. 通过DFT法研究PCDD/BDD/CDF/BDFs与Mg2 配合物的C-CI键、C-Br键和自然键轨道的电荷量，探究Mg2 对其光降解机理的影响及作用；

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    3. 主要参考文献

    [1] M. Altarawneh, B. Z. Dlugogorski, E. M. Kennedy,J. C. Mackie, Mechanisms for Formation, Chlorination, Dechlorination and Destructionof Polychlorinated Dibenzo- p- dioxins and Dibenzo- furans (PCDD/Fs), Prog.Energy Combust. 35 (2009) 254–274.[2] B. Du, M. Zheng, H. Tian, A. Liu, Y. Huang, L. Li, T. Ba, N. Li, Y. Ren, Y.Li, S. Dong, G. Su, Occurrence and Characteristics of Polybrominated Dibenzo- p-dioxins and Dibenzo- furans in Stack Gas Emissions from Industrial Thermal Processes,Chemosphere 80 (2010) 1227–1233.[3] M.-S. Wang, S. -J. Chen, K.-L. Huang, Y. -C. Lai, G. -P. Chang- Chien, J. -H.Tsai, W. -Y. Lin, K. -C. Chang, J. -T. Lee, Determination of Levels of PersistentOrganic Pollutants (PCDD/Fs, PBDD/Fs, PBDEs, PCBs and PBBs) in Atmosphere Neara Municipal Solid Waste Incinerator, Chemosphere 80 (2010) 1220–1226.[4] P. Chen, J. Mei, P. Peng, J. Hu, D. Chen, Atmospheric PCDD/F Concentrationsin 38 Cities of China Monitored with Pine Needles, a Passive Biosampler,Environ. Sci. Technol. 46 (2012) 13334–13343.[5] A. Colombo, E. Benfenati, S. G. Bugatti, M. Lodi, A. Mariani, L. Musmeci,G. Rotella, V. Senese, G. Ziemacki, R. Fanelli, PCDD/Fs and PCBs in Ambient Airin a Highly Industrialized City in Northern Italy, Chemosphere 90 (2013) 2352–2357.[6] D.W. Boening, Toxicity of 2, 3, 7, 8- Tetrachlorodibenzo- p- dioxin to SeveralEcological Receptor Groups: a Short Review, Ecotox. Environ. Safe. 39 (1998) 155–163.[7] D. Zacs, V. Bartkevics, A. Viksna, Content of Polychlorinated Dibenzo- p- dioxins,Dibenzo- furans and Dioxin- like Polychlorinated Biphenyls in Fish from LatvianLakes, Chemosphere 91 (2013) 179–186.[8] M. Kim, D. -G. Kim, Y. H. Bong, J. -H. Jang, S. -W. Son, Concentrations ofPCDD/Fs, Dioxin- like PCBs, PBDEs, and Hexachlorobenzene in Fat Samples from Cattleof Different Ages and Gender in Korea, Food Chem. 138 (2013) 1786–1791.[9] J. Chen, X. Quan, K.-W. Schramm, A. Kettrup, F. Yang, Quantitative StructureProperty Relationships (QSPRs) on Direct Photolysis of PCDDs, Chemosphere 45 (2001)151–159.[10] A. Sobek, H.P.H. Arp, K. Wiberg, J. Hedman, G. Cornelissen, Aerosol-water Distributionof PCDD/Fs and PCBs in the Baltic Sea Region, Environ. Sci. Technol. 47 (2013)781–789.

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