| Fe3+对全氟丁酸降解反应影响的理论研究 |
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| 引用本文： | 吴静,刘子忠,刘红霞,刘东升,葛湘巍.Fe3+对全氟丁酸降解反应影响的理论研究[J].宝鸡文理学院学报(自然科学版),2013,33(2):29-33. |
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| 作者姓名： | 吴静 刘子忠 刘红霞 刘东升 葛湘巍 |
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| 作者单位： | 内蒙古师范大学化学与环境科学学院,内蒙古自治区绿色催化重点实验室,内蒙古呼和浩特010022;内蒙古师范大学计算机与信息工程学院,内蒙古呼和浩特,010022 |
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| 基金项目： | 国家自然科学基金（21063009）; 内蒙古自然科学基金（2012MS0218）; 内蒙古人才基金资助; 内蒙古师范大学研究生创新基金（CXJJS11046）资助项目 |
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| 摘 要： | 目的从理论计算的角度来研究Fe3+对全氟丁酸降解反应的影响,为寻找更有效的实验降解方法提供理论依据。方法以全氟丁酸(PFBA)为研究对象,应用Gaussian09程序,采用密度泛函理论B3LYP/6-31+G(d,p)方法对C3F7COOH,C3F7COO-及C3F7COO-Fe]2+进行几何构型优化,对计算结果进行分析。结果得到C3F7COOH,C3F7COO-及C3F7COO-Fe]2+3种优化结构的UV-VIS光谱,其强吸收峰对应的吸收波长依次增大,吸收光能依次减小,吸收光强度依次明显降低,表明Fe3+可促进PFBA光催化降解。结论由于形成C3F7COO-Fe]2+配合离子,电子由基态到激发态跃迁所需的激发能降低,故Fe3+可促进PFBA光催化降解反应的发生。
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| 关 键 词： | 全氟丁酸 密度泛函理论 催化光解 UV-VIS光谱 |
Theoretical study into the influence of Fe^3＋ on the degradation reaction of perfluorobutyric acid |
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| WU Jing,LIU Zi-zhong,LIU Hong-xia,LIU Dong-sheng,GE Xiang-wei.Theoretical study into the influence of Fe^3＋ on the degradation reaction of perfluorobutyric acid[J].Journal of Baoji College of Arts and Science(Natural Science Edition),2013,33(2):29-33. |
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| Authors: | WU Jing LIU Zi-zhong LIU Hong-xia LIU Dong-sheng GE Xiang-wei |
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| Institution: | 1. College of Chemistry and Environment Science, Inner Mongolia Key Laboratory of Green Catalysis, Inner Mongolia Normal University, Hohhot 010022, Inner Mongolia, China; 2. College of Computer and Information Engineering, Inner Mongolia Normal University, Hohhot 010022, Inner Mongolia, China) |
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| Abstract: | Objective-To look for a theoretical basis for an effective experimental degradation method by doing some studies into the influence of Fe^3＋ on perfluorobutyric acid （PFBA） degradation reaction. Methods-Based on density functional theory B3LYP/6-31＋G（d, p）, the geometric config-uration of the C3F7COOH, C3F7COO-and C3F7COO-Fe]^2＋ have been optimized with the Gaussian 09 software package. Results-The UV-VIS spectrums of the optimized geometries of C3F7COOH, C3F7COO-and C3F7COO-Fe]^2＋ were calculated with TD B3LYP/6-31＋G（d, p） method. It is indi-cated that the absorption wavelength corresponding to the strong absorption peaks increases succes-sively and the absorption energy decreases gradually in the order of C3F7COOH, C3F7COO-and C3F7COO-Fe]^2＋ , so Fe^3＋ can promote the degradation reaction of PFBA. Conclusion-Due to the formation of eomplexing ion C3F7COO-Fe]^2＋, the excitation energy to transition electron from ground state to excited state decreases, so Fe^3＋ can boost PFBA photocatalytic degradation. |
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| Keywords: | perfluorobutyric acid density function theory catalytic photolysis UV-VIS spectrum |
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