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: Density functional theory calculations on various M/ZSM-5 zeolites: Interaction with probe molecule H2O and relative hydrothermal stability predicted by binding energies
作者: Yang, G;  Wang, Y;  Zhou, DH;  Liu, XC;  Han, XW;  Bao, XH
关键词: density functional calculations ;  hydrothermal stability ;  binding energy ;  ZSM-5 zeolite
刊名: JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
发表日期: 2005-08-02
DOI: 10.1016/j.molcata.2005.04.063
卷: 237, 期:1-2, 页:36-44
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 calculations were carried out on a series of metal-exchanged and H-form ZSM-5 zeolite clusters with or without H2O molecules adsorbed. By comparing the H2O adsorption on H-fom and metal exchanged zeolite clusters, the model for H2O adsorption on M/ZSM-5 zeolites was put forward, confirmed by the consistence of our frequency calculations, With previous IR experiments. The binding energies of the metal cations, which decreased as La/ZSM-5 > Ca/ZSM-5 > Mg/ZSM-5 > K/7SM-5 > Rb/ZSM-5 > Na/ZSM-5 > Zn/ZSM-5 (> H/ZSM-5). determined the relative hydrothermal stabilities of different metal exchanged ZSM-5 zeolites Detailed atialysis on the three parts to the binding energies was performed, concluding that the part between the metal cations, and the zeolite framework has played the most important role. which can be reflected by the consistency of the sequences of the elongated of M---O-i distances, and the binding energies. Here the mean square deviation H was adopted to characterize the [AlOi] tetrahedron, which showed that the process, of H or M falling off was facilitated at higher water pressure. When the Bronsted acidic proton was exchanged with the metal cation or adsorbed with some water, the [AlOi](-) tetrahedron can restore somewhat towards ideal regularity, and this is probable the reason why Al MAS NMR signals are illegible in H/ZSM-5 zeolite and will be much improved by the introduction of some water or the exchange with metal cautions, (c) 2005 Elsevier B.V. All rights reserved.
关键词[WOS]: METAL-CATIONS ;  H-ZSM-5 ;  ADSORPTION ;  ZSM-5 ;  WATER ;  OXIDATION ;  NAFION ;  SITES ;  CH3CN ;  IONS
语种: 英语
WOS记录号: WOS:000230713100005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139654
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China

Recommended Citation:
Yang, G,Wang, Y,Zhou, DH,et al. Density functional theory calculations on various M/ZSM-5 zeolites: Interaction with probe molecule H2O and relative hydrothermal stability predicted by binding energies[J]. JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL,2005,237(1-2):36-44.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Yang, G]'s Articles
 [Wang, Y]'s Articles
 [Zhou, DH]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Yang, G]‘s Articles
 [Wang, Y]‘s Articles
 [Zhou, DH]‘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