| TiO2表面氧空位对NO分子吸附的作用 |
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| 引用本文： | 汪洋,孟亮.TiO2表面氧空位对NO分子吸附的作用[J].物理学报,2005,54(5):2207-2211. |
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| 作者姓名： | 汪洋 孟亮 |
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| 作者单位： | 1. 兰州交通大学光电技术与智能控制教育部重点实验室,兰州,730070
2. 浙江大学金属材料研究所,杭州,310027 |
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| 基金项目： | 留学回国人员科学基金 (批准号 :2 0 0 4176)，兰州交通大学“青蓝”人才工程基金资助的课题~~ |
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| 摘 要： | 采用程序升温热脱附(TPD)实验方法测定了NO在TiO2表面吸附后的脱附谱，利用分子轨道理论研究了TiO2吸附NO的原子簇模型及吸附前后的原子簇能级变化．结果表明，NO在TiO2表面吸附后可在两个峰值温度450和980K脱附出N2．TiO2表面经预覆氧处理后，N2的脱附量降低．吸附时NO中的O能够占据TiO2表面氧空位并与N脱离，而N原子则相互结合成为N2脱附．分子轨道理论计算证明在TiO2(110)表面能够存在氧空位并具备吸附NO的结构条件．
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| 关 键 词： | 一氧化氮 二氧化钛 分子轨道 程序升温热脱附 脱附谱 |
Effects of the oxygen vacancy on NO adsorption at the TiO2 surface |
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| Wang Yang,Meng Liang.Effects of the oxygen vacancy on NO adsorption at the TiO2 surface[J].Acta Physica Sinica,2005,54(5):2207-2211. |
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| Authors: | Wang Yang Meng Liang |
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| Abstract: | The desorption spectrum of NO adsorbed on the surface of TiO 2 powder was determined by temperature programmed desorption. The molecular orbital theory was utilized to investigate the crystal cluster model of NO adsorbed on TiO 2 and the change of band gap in the adsorption process. The results indicate that there exist two peak temperatures, 450 and 980K, as N 2 desorption followed by the NO adsorption on TiO 2. The intensity of N 2 desorption decreases if the TiO 2 powder is pretreated in an O 2 atmosphere. The nitrogen atoms of the adsorbed NO gas recombine into N 2 for desorption while oxygen atoms occupy the oxygen vacancies in the TiO 2 surface. The calculation analysis from the molecular orbital theory supports the deduction that the existence of oxygen vacancy on TiO 2(110) surface offers a suitable condition of crystal surface for NO adsorption. |
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| Keywords: | NO TiO_2 temperature programmed desorption molecular orbital theory |
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