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题名: Adsorption and dehydrogenation of methanol on alkali-cation-exchanged zeolite: A first-principles density functional study
作者: Kang, Lihua1;  Han, Keli1
通讯作者: 韩克利
关键词: Adsorption ;  Zeolite ;  Methanol ;  Density functional study
刊名: MICROPOROUS AND MESOPOROUS MATERIALS
发表日期: 2010
DOI: 10.1016/j.micromeso.2009.06.034
卷: 127, 期:1-2, 页:90-95
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: The adsorption and dehydrogenation of methanol on an alkali-cation-exchanged zeolite model, M-zeolite (M = Na(+), K(+), Rb(+), and Cs(+)), were studied using first-principles calculations based on density functional theory (DFT). The adsorption energies, geometric structures, and vibrational frequencies of the transition states were computed by full-geometry optimization with a 6MR (membered-ring) cluster model. We have calculated the transition states and adsorption complexes of the reactants, transition states, and products, as well as the corresponding activation barriers and adsorption energies of the numerous reactions involved in these processes. The interaction first leads to the formation of a methanol complex, where the methanol via the oxygen atom and the alkali metal cation of the 6MR. Then, a transition state involves the coordination of two hydrogen bonds. Finally, the adsorbed formaldehyde and hydrogen complex is formed. The calculated results are compared with the data obtained from previous experimental studies. (C) 2009 Elsevier Inc. All rights reserved.
关键词[WOS]: SIDE-CHAIN ALKYLATION ;  TO-OLEFIN CATALYSIS ;  HYDROCARBONS REACTION ;  BASIC ZEOLITES ;  REACTION-MECHANISM ;  NMR-SPECTROSCOPY ;  ACIDIC MORDENITE ;  REACTION CENTERS ;  OXYGEN-ATOMS ;  CO-REACTION
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000272070100012
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/103019
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

Recommended Citation:
Kang, Lihua,Han, Keli. Adsorption and dehydrogenation of methanol on alkali-cation-exchanged zeolite: A first-principles density functional study[J]. MICROPOROUS AND MESOPOROUS MATERIALS,2010,127(1-2):90-95.
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