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: Theoretical studies of IM-12 zeolite for acidic catalysts
作者: Kang, Lihua1;  Deng, Weiqiao2;  Zhang, Tao3;  Liu, Zhongmin3;  Han, Ke-Li1
通讯作者: 韩克利
关键词: IM-12 ;  zeolite ;  acidity ;  density functional theory ;  molecular dynamics
刊名: MICROPOROUS AND MESOPOROUS MATERIALS
发表日期: 2008-11-01
DOI: 10.1016/j.micromeso.2008.01.042
卷: 115, 期:3, 页:261-266
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Applied ;  Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: We theoretically investigate the properties of the IM-12 to address a catalyst for acidic conversion reaction of larger organic molecules. The acidic characteristics of the IM-12 are investigated by density functional theory (DFT) considering both the local density and generalized gradient approximations, LDA and GGA, respectively. Based on quantum mechanical (QM) calculation results, we find that the zeolite with All element prefers the tetrahedral (T) sites, T4 and T6, when replacing Si in IM-12 framework. Isomorphously substituted IM-12 on the T4 and T6 sites by B, Al, and Ga is studied, respectively. Both of the sites give the Bronsted acidity order: B-IM-12 < Ga-IM-12 < Al-IM-12, which is the same as other zeolites. The calculated NH3 adsorption energies are compared with the calculated and experimental results of H-[Al]MOR [M. Elanany, D.P. Vercauteren, M. Koyama, M. Kubo, P. Selvam, E. Broclawik, A. Miyamoto, J. Mol. Catal. A 243 (2006) 1; C. Lee, D.J. Parrillo, R.J. Gorte, W.E. Farneth, J. Am. Chem. Soc. 118 (1996) 3262]. Molecular dynamics (MD) results show that IM-12 zeolite allows the large molecules such as diisopropylbenzene (DIPB) and triisopropylbellzene (TIPB) to diffuse faster than those in MOR zeolite and IM-12 may have significant selectivity for TIPB over DIPB. We conclude that the IM-12 with At impurity would be a good candidate for large organic molecule acidic conversion reaction. (c) 2008 Elsevier Inc. All rights reserved.
关键词[WOS]: ISOMORPHOUSLY SUBSTITUTED ZSM-5 ;  CANONICAL MONTE-CARLO ;  LARGE-PORE ZEOLITES ;  HIGH-SILICA ZEOLITE ;  PFG NMR DIFFUSION ;  MOLECULAR-DYNAMICS ;  BRONSTED ACIDITY ;  MCM-22 ZEOLITE ;  SIMULATION ;  SITES
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000259845000005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/101129
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 Mol React Dynam, Dalian 116023, Peoples R China
2.Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637617, Singapore
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China

Recommended Citation:
Kang, Lihua,Deng, Weiqiao,Zhang, Tao,et al. Theoretical studies of IM-12 zeolite for acidic catalysts[J]. MICROPOROUS AND MESOPOROUS MATERIALS,2008,115(3):261-266.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Kang, Lihua]'s Articles
 [Deng, Weiqiao]'s Articles
 [Zhang, Tao]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Kang, Lihua]‘s Articles
 [Deng, Weiqiao]‘s Articles
 [Zhang, Tao]‘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