| TiO2光催化降解哒螨酮机理研究 |
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| 引用本文： | 朱馨乐,李萍,胡俊喆,冯小刚,袁春伟.TiO2光催化降解哒螨酮机理研究[J].环境科学学报,2004,24(5):802-808. |
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| 作者姓名： | 朱馨乐 李萍 胡俊喆 冯小刚 袁春伟 |
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| 作者单位： | 1. 东南大学分子与生物分子电子学教育部重点实验室,南京,210096
2. 北京航空航天大学生物工程系,北京,100083 |
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| 基金项目： | 江苏省高校高新技术产业化资助项目 (JH0 1 0 1 0 )，国家“86 3计划”重大项目 ( 2 0 0 2AA30 2 30 4 ) |
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| 摘 要： | 以TiO2 为催化剂对非均相纳米光催化降解杀虫剂哒螨酮进行了机理研究 .结果表明该反应遵循一级动力学方程 .速率常数为 0 0 2 95 7min-1 ,半衰期为 2 3 4 4min .重点利用气质联用 (GC MS)结合与标准品 ,合成化合物相对照的方法 ,鉴定出反应过程中可能产生的 8种中间产物 .据此 ,提出了降解路线 .同时用PM3算法计算模拟前线电子密度 (FED2 ) .证明哒螨酮分子中S原子上分布的FED2 最大 ,是诱发降解系列反应的起始位点 .此结论与实验结果———光催化降解哒螨酮的初始步骤是分子的苯环和杂环之间碳硫键的断裂相一致
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| 关 键 词： | 光催化 哒螨酮 机理 降解路线 中间产物 前线电子密度 |
| 文章编号： | 0253-2468(2004)05-0802-07 |
| 收稿时间： | 2003/9/25 0:00:00 |
| 修稿时间： | 2003年9月25日 |
Mechanistic study of TiO2 photocatalytic degradation of pyridaben |
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| ZHU Xinle,LI Ping,HU Junzhe,FENG Xiaogang and YUAN Chunwei.Mechanistic study of TiO2 photocatalytic degradation of pyridaben[J].Acta Scientiae Circumstantiae,2004,24(5):802-808. |
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| Authors: | ZHU Xinle LI Ping HU Junzhe FENG Xiaogang and YUAN Chunwei |
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| Institution: | The Key Laboratory of Molecular and Biomolecular Electronics of Ministry of Education, Southeast University, Nanjing 210096,Beijing University of Aeronautics, Beijing 100083,The Key Laboratory of Molecular and Biomolecular Electronics of Ministry of Education, Southeast University, Nanjing 210096,The Key Laboratory of Molecular and Biomolecular Electronics of Ministry of Education, Southeast University, Nanjing 210096 and The Key Laboratory of Molecular and Biomolecular Electronics of Ministry of Education, Southeast University, Nanjing 210096 |
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| Abstract: | The degradation mechanism of pyridaben by TiO_2 photocatalysis was investigated. The results suggested that the reaction followed a pseudo-first-order equation with kinetic constant of 0.02957?min~(-1) and half-life time of 23.44?min. The study focused on the identification of eight possible intermediates in the process of reaction by GC/MS technique accompanied with matching the standard and synthesized compounds. Based on the results, a degradation route was proposed. At the same time, computer simulation was carried out on PM3 level by frontier electron densities (FED~2). The results suggested that the S atom bearing the highest FED~2 should be the starting position to promote a serious of degradation reaction. It was in consistency with the experimental conclusion that the initial photocatalytic degradation proceeded mainly via C-S bond cleavage between phenyl ring and heterocyclic group. |
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| Keywords: | photocatalysis pyridaben mechanism degradation route intermediates frontier electron densities |
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