The pi-complexation mechanisms of Cu(I), Ag(l)/zeolites for desulfurization
文献类型：期刊论文
| 作者 | Zhou Dan-Hong; Wang Yu-Qing; He Ning; Yang Gang |
| 刊名 | acta physico-chimica sinica
 |
| 出版日期 | 2006-05-01 |
| 卷号 | 22期号:5页码:542-547 |
| 关键词 | DFT pi-complexation adsorption NBO metal ionic exchanging zeolites desulfurization of fuel |
| 英文摘要 | density functional theory has been employed to investigate the pi-complexation adsorption of aromatic sulfur compounds such as thiophene (tp), benzothiophene (bt), dibenzothiophene (dbt), and 4, 6-dimethyldibenzothiophene (4, 6-dmdbt) by ion exchanging faujasite type zeolites with cu+ and ag+ cations. the calculations were based on the cluster models of 16t (h22si15alo22), and performed with blyp function and dnp basis set. the effective core potential basis set was used for transition metal atoms. the calculated interaction energies indicated that the adsorption ability of the ion exchanging y zeolites for thiophenic compounds followed the order: cu(i)-y > ag(i)-y. their adsorption ability for thiophenic compounds is higher than that for benzene. the calculated adsorption energy of the thiophenic compounds increased as 4, 6-dmdbt < dbt < tp < bt, which agrees with the experiment. the natural bond orbital (nbo) analysis of the second-order perturbative energy have been performed to investigate the pi-complexation adsorption mechanism of thiophene and benzene on cu(i)-y and ag(i)-y sorbents. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | olefin/paraffin separations ; transportation fuels ; diesel fuels ; selective adsorption ; liquid fuels ; sorbents ; zeolites ; adsorbents ; cation |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000237709200006 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140227]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Liaoning Normal Univ, Inst Chem Functionalized Mat, Coll Chem & Chem Engn, Dalian 116029, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhou Dan-Hong,Wang Yu-Qing,He Ning,et al. The pi-complexation mechanisms of Cu(I), Ag(l)/zeolites for desulfurization[J]. acta physico-chimica sinica,2006,22(5):542-547. |
| APA | Zhou Dan-Hong,Wang Yu-Qing,He Ning,&Yang Gang.(2006).The pi-complexation mechanisms of Cu(I), Ag(l)/zeolites for desulfurization.acta physico-chimica sinica,22(5),542-547. |
| MLA | Zhou Dan-Hong,et al."The pi-complexation mechanisms of Cu(I), Ag(l)/zeolites for desulfurization".acta physico-chimica sinica 22.5(2006):542-547. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。