中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: The pi-complexation mechanisms of Cu(I), Ag(l)/zeolites for desulfurization
作者: Zhou Dan-Hong;  Wang Yu-Qing;  He Ning;  Yang Gang
关键词: DFT ;  pi-complexation adsorption ;  NBO ;  metal ionic exchanging zeolites ;  desulfurization of fuel
刊名: ACTA PHYSICO-CHIMICA SINICA
发表日期: 2006-05-01
DOI: 10.3866/PKU.WHXB20060506
卷: 22, 期:5, 页:542-547
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
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.
关键词[WOS]: OLEFIN/PARAFFIN SEPARATIONS ;  TRANSPORTATION FUELS ;  DIESEL FUELS ;  SELECTIVE ADSORPTION ;  LIQUID FUELS ;  SORBENTS ;  ZEOLITES ;  ADSORBENTS ;  CATION
语种: 英语
WOS记录号: WOS:000237709200006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140227
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


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

Recommended Citation:
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.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Zhou Dan-Hong]'s Articles
 [Wang Yu-Qing]'s Articles
 [He Ning]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Zhou Dan-Hong]‘s Articles
 [Wang Yu-Qing]‘s Articles
 [He Ning]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace