| 基于分子模拟技术的Cu(I)Y分子筛对硫化物及烯烃选择性吸附行为的分析 |
| |
| 引用本文： | 陈晓陆,孙兆林,王洪国,王阔,宋丽娟.基于分子模拟技术的Cu(I)Y分子筛对硫化物及烯烃选择性吸附行为的分析[J].石油学报(石油加工),2010,25(1):82-86. |
| |
| 作者姓名： | 陈晓陆 孙兆林 王洪国 王阔 宋丽娟 |
| |
| 作者单位： | 辽宁石油化工大学; |
| |
| 基金项目： | 国家自然科学基金项目(20476042和20776064); 国家重点基础研究计划“973”项目(2007CB216403)资助 |
| |
| 摘 要： | 依据密度泛函理论(DFT)研究了硫化物及烯烃在Cu(I)Y分子筛上的化学吸附。利用广义梯度近似方法, 采用6T分子筛团簇模型, 对硫化物和烯烃在Cu(I)Y分子筛上的吸附行为进行了模拟计算.计算结果表明，在Cu(I)Y分子筛上烯烃分子的吸附能大于噻吩分子，与实验结果一致。通过Mulliken布居数分析硫化物和烯烃在Cu(I)Y分子筛上的吸附行为，吸附剂与烯烃双键的π-络合作用强度强于与硫化物的作用强度, 进而导致烯烃对硫化物的脱除效果有明显的影响。
|
| 关 键 词： | 密度泛函理论(DFT) 竞争吸附 烯烃 脱硫 |
| 收稿时间： | 2008-12-1 |
| 修稿时间： | 2009-7-17 |
MOLECULAR SIMULATION STUDIES OF SELECTIVE ADSORPTION BEHAVIOUR OF SULPHUR AND OLEFIN COMPOUNDS ON Cu(I)Y ZEOLITE |
| |
| CHEN Xiaolu,SUN Zhaolin,WANG Hongguo,WANG Kuo,SONG Lijuan.MOLECULAR SIMULATION STUDIES OF SELECTIVE ADSORPTION BEHAVIOUR OF SULPHUR AND OLEFIN COMPOUNDS ON Cu(I)Y ZEOLITE[J].Acta Petrolei Sinica (Petroleum Processing Section),2010,25(1):82-86. |
| |
| Authors: | CHEN Xiaolu SUN Zhaolin WANG Hongguo WANG Kuo SONG Lijuan |
| |
| Affiliation: | CHEN Xiaolu1,SUN Zhaolin1,WANG Hongguo1,WANG Kuo1,SONG Lijuan1,2(1.Liaoning Key Laboratory of Petrochemical Engineering,Liaoning University of Petroleum , Chemical Engineering,Fushun 113001,China,2.College of Chemistry & Chemical Engineering,China University of Petroleum,Dongying 257061,China) |
| |
| Abstract: | Density functional theory (DFT) has been employed to investigate the selective adsorption desulfurizatin of transportation fuels over Cu(I)Y zeolites. The primary goal of this paper is to study the interactions between olefin or sulphur compounds and the Cu(I)Y adsorbent by using a DFT method. The interaction energies calculated in the systems indicate that the adsorption ability of olefin is stronger than that of sulphur compounds, which is consistent with the experiment results. The results of the Mulliken population analysis indicate that the π- complexation adsorption behaviour is different between the sorbate molecules and the sorbents. As a result of the different adsorption mechanism, olefin compounds have an effect on desulfurization for producing ultra clean fuels. |
| |
| Keywords: | density functional theory(DFT) competitive adsorption olefin desulfurization |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《石油学报(石油加工)》浏览原始摘要信息 |
|
点击此处可从《石油学报(石油加工)》下载全文 |
|
