| 利用GAUSSIAN计算NO在TiO2(110)表面吸附和脱附 |
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| 引用本文： | 汪洋,刘祥.利用GAUSSIAN计算NO在TiO2(110)表面吸附和脱附[J].兰州铁道学院学报,2006,25(4):47-50,54. |
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| 作者姓名： | 汪洋 刘祥 |
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| 作者单位： | 兰州交通大学光电技术与智能控制教育部重点实验室，安徽工业大学化学工程系 甘肃兰州730070，浙江理工大学理学院，浙江杭州310018，安徽合肥243002 |
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| 基金项目： | 建设部资助项目，甘肃省国际科技合作计划，兰州交通大学校科研和教改项目 |
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| 摘 要： | 运用GAUSSIAN半经验分子轨道理论计算一氧化氮(NO)吸附在二氧化钛(TiO2)的(110)面上的Ti5O10原子簇模型,以Ti-NO结合方式的Ti5O10原子簇模型的计算结果表明NO在Ti5O10表面容易发生化学吸附,其吸附的方式为桥式化学吸附,吸附反应放出大量的能量,其能量值为-279.406 kJ/mol,但在热脱附进行过程中,这个稳定的吸附状态,经过一个过渡态,向另一个稳定态发生变化.在整个反应过程中吸附状态的能量最低,说明了吸附的稳定性.
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| 关 键 词： | 一氧化氮 二氧化钛 吸附 脱附 分子轨道理论计算 |
| 文章编号： | 1001-4373（2006）04-0047-04 |
| 收稿时间： | 2005-10-24 |
| 修稿时间： | 2005-10-24 |
Calculation of Adsorption and Desorption of NO on TiO2(110) Surface by GAUSSIAN |
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| Wang Yang,Liu Xiang.Calculation of Adsorption and Desorption of NO on TiO2(110) Surface by GAUSSIAN[J].Journal of Lanzhou Railway University,2006,25(4):47-50,54. |
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| Authors: | Wang Yang Liu Xiang |
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| Institution: | 1.Key Laboratory of Opto-Electronic Technology and Intelligent Control of Ministry of Education,Lanzhou Jiaotong University, Lanzhou 730070, China; 2. College of Science, Zhejiang Sci-Tech University, Hangzhou 310018, China; 3. Department of Chemsitry and Chemical Engineering, Anhui University of Technology, Hefei 243002, China |
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| Abstract: | The adsorption of NO on Ti_5O_10 of TiO_2(110) cluster model was calculated with the molecular orbital theory of GAUSSIAN.The calculated results based on the Ti_5O_10 cluster model by Ti-NO bond indicate that the chemical adsorption of NO on Ti_5O_10 cluster generates frequently.The adsorption reaction emitted -279.406 kJ/mol of energy by the bridge form of chemical adsorption,and the energy of adsorption state was very low in the total reaction process.This means that adsorption state is stable.However,the stable adsorption state would change to the other stable state though a transition state during the process of thermal desorption. |
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| Keywords: | NO TiO_2 adsorption desorption molecular orbital theory calculation |
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