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题名: Structural stability and Lewis acidity of tetravalent Ti, Sn, or Zr-linked interlayer-expanded zeolite COE-4: A DFT study
作者: Li, Haichao1;  Wang, Juan1;  Zhou, Danhong2;  Tian, Dongxu1;  Shi, Chuan1;  Mueller, Ulrich3;  Feyen, Mathias3;  Gies, Hermann4;  Xiao, Feng-Shou5;  De Vos, Dirk6;  Yokoi, Toshiyuki7;  Bao, Xinhe8;  Zhang, Weiping1
关键词: Lewis acidity ;  DFT calculations ;  Lamellar zeolite ;  Interlayer-expanded zeolite ;  COE-4
刊名: MICROPOROUS AND MESOPOROUS MATERIALS
发表日期: 2015-12-01
DOI: 10.1016/j.micromeso.2015.07.020
卷: 218, 页:160-166
收录类别: SCI
文章类型: Article
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: Density functional theory (DFT) has been performed to characterize the structural stability and Lewis acidic properties of the T-COE-4 zeolites, in which the linked site between the layers is isomorphously substituted by the tetravalent Ti-, Sn-, or Zr- heteroatom. The effects of substitution energy and equilibrium geometry parameters on the stability of T-COE-4 are investigated. The computed Fukui function values and the adsorption of ammonia, pyridine, water and trimethylphosphine oxide molecules have been employed to predict the Lewis acid strength of the T-COE-4 zeolites. It is found that the smaller the O1-T-O2 bond angle is, the more difficult is to form the regular tetrahedral unit. The substitution energies at the linker position increase in the following sequence: Ti-COE-4 < Sn-COE-4 < Zr-COE-4. The incorporation of Ti-, Sn-, or Zr-heteroatom enhances the Lewis acidity of COE-4 zeolite. It is predicted that the Lewis acid strength increases in the order of Ti-COE-4 < Zr-COE-4 <= Sn-COE-4 by the adsorption of different base molecules. Six O-T-O bond angles are divided into different extent to form the analogous trigonal bipyramid structures in the optimized ligand adsorbed complexes. These findings could be beneficial for the structural design and catalytic function modification of the interlayer-expanded zeolites. (C) 2015 Elsevier Inc. All rights reserved.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  SOLID-STATE NMR ;  EFFECTIVE CORE POTENTIALS ;  BETA-ZEOLITE ;  THEORETICAL CALCULATION ;  MOLECULAR CALCULATIONS ;  CATALYTIC PERFORMANCE ;  BRONSTED ACIDITY ;  SILICATE RUB-36 ;  FUKUI FUNCTION
语种: 英语
WOS记录号: WOS:000362131700021
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146567
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China
2.Liaoning Normal Univ, Inst Chem Functionalized Mat, Dalian 116029, Peoples R China
3.BASF SE, Chem Res & Engn, D-67056 Ludwigshafen, Germany
4.Ruhr Univ Bochum, Inst Geol Mineral & Geophys, Bochum, Germany
5.Zhejiang Univ, Dept Chem, Hangzhou 310028, Peoples R China
6.Katholieke Univ Leuven, Ctr Surface Chem & Catalysis, Leuven, Belgium
7.Tokyo Inst Technol, Chem Resources Lab, Yokohama, Kanagawa 227, Japan
8.Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China

Recommended Citation:
Li, Haichao,Wang, Juan,Zhou, Danhong,et al. Structural stability and Lewis acidity of tetravalent Ti, Sn, or Zr-linked interlayer-expanded zeolite COE-4: A DFT study[J]. MICROPOROUS AND MESOPOROUS MATERIALS,2015,218:160-166.
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