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题名: Methanol adsorption in isomorphously substituted AlPO-34 clusters and periodic density functional theory calculations
作者: Kang, Lihua1;  Zhang, Tao2;  Liu, Zhongmin2;  Han, Ke-Li1
通讯作者: 韩克利
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2008-04-10
DOI: 10.1021/jp709669p
卷: 112, 期:14, 页:5526-5532
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, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: Methanol adsorption in isomorphously substituted MAPO-34 (M = Mn, Zn, Mg, Si, Ti, or Zr) zeolite clusters was investigated, and periodic density functional theory (DFT) calculations were carried out. All structures are optimized and charactered at B3LYP/LANL2DZ-6-31G** (the LANL2DZ basis set for Mn, Zn, Mg, Ti, and Zr atoms and 6-31G** basis set sequentially for Si, Al, O, C, and H atoms) and generalized gradient approximation and Perder-Burke-Ernzerhof theoretical levels. Both methods demonstrate that the type of metal dopant used plays an active role in methanol protonation. In Mn, Zn, and Mg-AlPO-34, the stable form of methanol is protonated. However, in Si, Ti, and Zr-AlPO-34, methanol is unprotonated and is simply physisorbed. In the protonated mode, the methoxonium cation forms two very strong hydrogen bonds (1.019-1.073 angstrom) with the negatively charged zeolite. On the other hand, in the physisorbed mode, methanol interacts with the zeolite framework to form an eight-member ring through two hydrogen bonds, one that is short and rather strong (1.392-1.676 angstrom) and one that is much weaker (1.941-3.036 angstrom).
关键词[WOS]: MOLECULAR-DYNAMICS SIMULATION ;  AB-INITIO CALCULATIONS ;  BRONSTED ACID SITES ;  ZEOLITE CATALYSTS ;  LIGHT OLEFINS ;  EXCHANGED ZEOLITES ;  FIRST-PRINCIPLES ;  TO-HYDROCARBONS ;  DIMETHYL ETHER ;  CONVERSION
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000254710800042
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/101127
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China

Recommended Citation:
Kang, Lihua,Zhang, Tao,Liu, Zhongmin,et al. Methanol adsorption in isomorphously substituted AlPO-34 clusters and periodic density functional theory calculations[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2008,112(14):5526-5532.
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