|
|||||
|
|
| 二氧化钛(TiO2)表面上水分解反应的理论研究 | |
| 引用本文： | 魏志钢,李前树,张红星,Lewis James P..二氧化钛(TiO2)表面上水分解反应的理论研究[J].高等学校化学学报,2007,28(2):350-351. |
| 作者姓名： | 魏志钢 李前树 张红星 Lewis James P. |
| 作者单位： | 1. 吉林大学理论化学研究所,理论化学计算国家重点实验室,长春,130023;北京理工大学化工与材料学院,北京,100081 2. 北京理工大学化工与材料学院,北京,100081 3. 吉林大学理论化学研究所,理论化学计算国家重点实验室,长春,130023 4. 伯明翰姆·扬大学物理天文学系,犹他,84602 |
| 基金项目： | 国家自然科学基金 , 吉林省科技发展计划 |
| 摘 要： | 模拟了较大的反应体系, 希望能与实验进行比较, 更好地解释实验结果, 理解反应过程. |
| 关 键 词： | 二氧化钛-金红石(TiO2)表面 水分解 火球程序 |
| 文章编号： | 0251-0790（2007）02-0350-02 |
| 收稿时间： | 2006-11-13 |
| 修稿时间： | 2006-11-13 |
Theoretical Study of Water Decomposition on TiO2 Surface |
|
| WEI Zhi-Gang,LI Qian-Shu,ZHANG Hong-Xing,Lewis James P..Theoretical Study of Water Decomposition on TiO2 Surface[J].Chemical Research In Chinese Universities,2007,28(2):350-351. | |
| Authors: | WEI Zhi-Gang LI Qian-Shu ZHANG Hong-Xing Lewis James P |
| Institution: | 1. School of Chemical Engineering and Materials Science, Being Institute of Technology, Beijing 100081, China; 2. State Key Laboratory of Theoretical and Computational Chemistry, Instiute of Theoretical Chemistry, Jilin University, Changchun 130023, China; 3. Department of Physics and Astronomy, Brigham Young University, Provo, UT 84602, USA |
| Abstract: | Density functional theory and pseudopotential method were employed to investigate one water molecule decomposition on perfect TiO2 rutile(110) surface.First we build up a surface,which is large enough to simulate this reaction as under the real condition.Then we put a water molecule on the top of one five-fold-coordinate Ti atom on the surface as the reactant;we put two OH radicals at the corresponding position of the surface as the product.At last we simulate the reaction from the reactant to the product to get the reaction free energy,which is about 15.562 kJ/mol.This free energy can fit well with the experimental results. |
| Keywords: | TiO2 Rutile surface Water decomposition Fireball program |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ | |
| 点击此处可从《高等学校化学学报》浏览原始摘要信息 | |
| 点击此处可从《高等学校化学学报》下载免费的PDF全文 | |