1. 毕业设计（论文）的内容和要求

1、主要研究内容 ①利用Gaussian软件研究H2O2光解反应机理； ②基于H2O2光解反应机理，利用显示水模型研究水溶液中Fenton试剂中Fe2 的催化机理； ③结合隐示水模型和显示水模型，使计算条件更接近实际环境条件，研究Fenton反应的反应机理。

2、研究要求 （1）掌握Gview软件分子建模的基本方法； （2）掌握Gaussian软件寻找能量最小点和过渡态结构的基本方法，尤其是过渡态结构的判断依据和过渡态所属基元反应验证方法； （3）揭示Fe2 在Fenton试剂中的催化作用以及Fenton试剂氧化工业废水中硝基苯的反应机理，为新型高效Fenton试剂的设计、开发提供参考。

2. 参考文献

[1] Fenton H.J.H. (1894). Oxidation of tartaric acid in presence of iron. J. Chem. Soc., Trans. 65 (65): 899#8211;911. [2] Hayyan M., Hashim M.A., AlNashef I.M., Superoxide Ion: Generation and Chemical Implications, Chem. Rev., 116 (5) (2016), 3029#8211;3085. [3] Chamarro, E., Marco, A., Esplugas, S.. Use of Fenton reagent to improve organic chemical biodegradability. Water research, 35(4), (2001), 1047-1051. [4] Shi, X., Tian, A., You, J., Yang, H., Wang, Y., Xue, X.. Degradation of organic dyes by a new heterogeneous Fenton reagent-Fe2GeS4 nanoparticle. Journal of hazardous materials, 353 (2018), 182-189. [5] M. Barbeni, C. Minero, E. Pelizzetti. Chemical degradation of chlorophenols with Fenton's reagent (Fe2 H2O2). Chemosphere, 16 (10#8211;12) (1987), 2225-2237. [6] C.P. Huang, C. Dong, Z. Tang. Advanced chemical oxidation: its present role and potential future in hazardous waste treatment. Waste Manage., 13 (1993), 361-377. [7] M. Trapido, Y. Veressinina, R. Munter. Advanced oxidation processes for degradation of 2,4-dichloro- and 2,4-dimethylphenol. J. Environ. Eng., 124 (8) (1998), 690-694. [8] G. Ruppert, R. Bauer, G. Heisler. UV-O3, UV-H2O2, UV-TiO2 and the photo-Fenton #8211; comparison of advanced oxidation processes for wastewater treatment. Chemosphere, 28 (8) (1994), 1447-1454. [9] C. H#246;fl, G. Sigl, O. Specht, I. Wurdack, D. Wabner. Oxidative degradation of AOX and COD by different advanced oxidation processes: a comparative study with two samples of pharmaceutical wastewater. Water Sci. Technol., 35 (4) (1997), 257-264. [10] S.H. Lin, C.F. Peng. A continuous Fenton's process for treatment of textile wastewater. Environ. Technol., 16 (1995), 693-699. [11] S.F. Kang, H.M. Chang. Coagulation of textile secondary effluents with Fenton's reagent. Water Sci. Technol., 36 (12) (1997), 215-222. [12] 周月英，徐珲，刘祖发. 水体中有机磷酸酯Fenton、电-Fenton的降解特性. 科学技术与工程，18 (2) (2018), 186-192. [13] 段云敏，吴彬彬，王安静，张乃东，郑彤. 日光/Fenton法处理油田废水的机理. 光谱学与光谱分析，37 (09) (2017), 2857-2860. [14] S.M. Kim, S.U. Geissen, A. Vogelpohl. Landfill leachate treatment by a photoassisted Fenton reaction. Water Sci. Technol., 35 (4) (1997), 239-248. [15] Goi, Anna, and Marina Trapido. Hydrogen peroxide photolysis, Fenton reagent and photo-Fenton for the degradation of nitrophenols: a comparative study. Chemosphere 46 (6) (2002), 913-922.

3. 毕业设计（论文）进程安排

2018.12 毕业设计选题 2019.1.10～1.18 根据毕业设计选题准备各种规范、手册，熟悉资料，全面了解课题；同时，构思论文的框架结构 2.25～4.5 整理收集的文献资料，完成开题报告 4.6～4.20 完成论文的主体部分：理论基础部分 4.21~5.10 完成论文的主体部分：量化模拟研究部分 5.11～5.31 完成论文的主体部分：机理分析部分 6.1～6.7 完成论文定稿，修改完善论文做答辩准备