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题名: Configuration of MFI-type zeolite interacting with the probe molecule P(CH3)(3) - a theoretical study
作者: Yang, Gang;  Zhou, Lijun;  Liu, Xianchun;  Han, Xiuwen;  Bao, Xinhe
关键词: configuration ;  density functional ;  probe molecule ;  zeolite
刊名: STRUCTURAL CHEMISTRY
发表日期: 2007-06-01
DOI: 10.1007/s11224-007-9158-x
卷: 18, 期:3, 页:353-356
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary ;  Chemistry, Physical ;  Crystallography
研究领域[WOS]: Chemistry ;  Crystallography
英文摘要: With P(CH3)(3) as the probe molecule adsorbed on titanium silicalite (TS-1) zeolite, the special and important role of T12 site in MFI-type zeolite was clearly elucidated. There are altogether three active sites present in TS-1 zeolite with Ti at the T12 site. Owing to the preferential adsorption of probe molecules on the first Bronsted acidic site, the Ti12 center will probably fail to show Lewis acidity. The ionic [HP(CH3)(3)](+) species can be stabilized by the first or second Bronsted acidic site, with the former energetically favored. The latter was formed through the transfer of the ionic [HP(CH3)(3)](+) species from the first to the second Bronsted acidic site.
关键词[WOS]: FE/ZSM-5 ZEOLITE ;  ACTIVE-SITES ;  REACTIVITY ;  OXIDATION ;  CATALYSTS
语种: 英语
WOS记录号: WOS:000248049300016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140503
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 Catalysis, Dalian 116023, Peoples R China
2.NE Forestry Univ, Minist Educ, Key Lab Forest Plant Ecol, Harbin 150040, Peoples R China

Recommended Citation:
Yang, Gang,Zhou, Lijun,Liu, Xianchun,et al. Configuration of MFI-type zeolite interacting with the probe molecule P(CH3)(3) - a theoretical study[J]. STRUCTURAL CHEMISTRY,2007,18(3):353-356.
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