| 缺陷TiO2(110)表面吸附NO从头算研究 |
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| 引用本文： | 吴立明,黄尊行,章永凡,李俊钱,周立新.缺陷TiO2(110)表面吸附NO从头算研究[J].催化学报,1998,19(5):411-414. |
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| 作者姓名： | 吴立明 黄尊行 章永凡 李俊钱 周立新 |
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| 作者单位： | 福州大学化学结构化学国家重点实验室 |
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| 摘 要： | 应用量子化学从头算方法对ＮＯ在ＴｉＯ２表面发生吸附的四种吸附模型进行了榴型优化，能量计算及Ｍｕｌｌｉｋｅｎ布居分析。计算结果表明，吸附模型Ｍ２－２是ＮＯ在ＴｉＯ２表面发生吸附分解最为有利的模型。据此提出了ＮＯ在ＴｉＯ２表面吸附分解形成Ｎ２Ｏ的可能机理，认为吸附ＮＯ发生该分解反应的反应势垒较自由ＮＯ大大降低，从而催化该反应的发生。该机理与实验的推测一致。
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| 关 键 词： | 表面 吸附 量子化学 TiO2 NO 从头算 反应机理 |
| 收稿时间： | 1998-10-25 |
AB INITIO STUDIES OF NITRIC OXIDE DECOMPOSED ON TiO 2 DEFAULT SURFACE |
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| Wu Liming,Huang Zunxing,Zhang Yongfan,Li Junjian,Zhou Lixin.AB INITIO STUDIES OF NITRIC OXIDE DECOMPOSED ON TiO 2 DEFAULT SURFACE[J].Chinese Journal of Catalysis,1998,19(5):411-414. |
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| Authors: | Wu Liming Huang Zunxing Zhang Yongfan Li Junjian Zhou Lixin |
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| Abstract: | The four possible models of NO adsorption on default TiO 2(110) surface were studied by ab initio method. The geometric structure, energy and Mulliken popullation of the models were obtained. Based on the results of calculation, it indicates that the M2 2 is the available model of NO chemisorption on default TiO 2 surface. In this paper, the promising mechanism of that reaction was proposed. The decomposed activity energy is lower than that occurring without TiO 2 existed. So NO can be decomposed easily on the TiO 2 default surface. |
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| Keywords: | Titanium oxide Default surface Nitric oxide Chemisorption Decomposition Ab initio method |
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