| Y型分子筛的铝原子分布及其对分子筛酸强度的影响 |
| |
| 引用本文： | 刘宁宁,李效军,孙树娟.Y型分子筛的铝原子分布及其对分子筛酸强度的影响[J].科学技术与工程,2018,18(14). |
| |
| 作者姓名： | 刘宁宁 李效军 孙树娟 |
| |
| 作者单位： | 河北工业大学化工学院 |
| |
| 基金项目： | 河北省高等学校科学技术研究青年基金项目(QN2017046) |
| |
| 摘 要： | 应用量子化学密度泛函理论,Y型分子筛上对Al原子的分布及其对分子筛酸强度的影响进行了研究。计算采用GGA-BLYP的泛函对30T簇模型进行了研究。计算结果表明,随着Si/Al的增加,Al原子多数分布在六元环的对称位置,且根据去质子能的大小,可以看出Al原子含量与酸强度有关,酸强度随Al原子含量增加而有所降低。
|
| 关 键 词： | 密度泛函理论 量子化学 Y酸强度 Al位点 |
| 收稿时间： | 2017/9/17 0:00:00 |
| 修稿时间： | 2018/2/3 0:00:00 |
Distribution of Aluminum and Its Influence on the Acid Strength of Y Zeolite |
| |
| Institution: | Hebei University of Technology,Hebei University of Technology, |
| |
| Abstract: | The distribution of Al atoms on Y zeolite and their influence on the acid strength of Y zeolite were studied by using density functional theory of quantum chemistry. The 30T cluster model was studied by using the GGA-BLYP functional. The results show that with the increase of Si/Al ratio Al atoms are mostly located in the symmetrical positions of the six-membered ring. According to the deprotonating energy, it can be seen that the Al atom content is related to the acidity, the acidity decreases with the increase of the Al atoms content. |
| |
| Keywords: | density functional theory quantum chemistry Y acid strength Al siting |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《科学技术与工程》浏览原始摘要信息 |
| 点击此处可从《科学技术与工程》下载免费的PDF全文 |
|
