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题名: Acidity and defect sites in titanium silicalite catalyst
作者: Yang, Gang1, 2;  Lan, Xijie1;  Zhuang, Jianqin1;  Ma, Ding1;  Zhou, Lijun2;  Liu, Xianchun1;  Han, Xiuwen1;  Bao, Xinhe1
通讯作者: 杨刚 ;  包信和
关键词: acidity ;  defect sites ;  density functional calculations ;  MAS NMR ;  proton transfer
刊名: APPLIED CATALYSIS A-GENERAL
发表日期: 2008-03-15
DOI: 10.1016/j.apcata.2007.11.037
卷: 337, 期:1, 页:58-65
收录类别: SCI
文章类型: Article
部门归属: 5
项目归属: 502
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences ;  Life Sciences & Biomedicine
类目[WOS]: Chemistry, Physical ;  Environmental Sciences
研究领域[WOS]: Chemistry ;  Environmental Sciences & Ecology
英文摘要: With density functional calculations and in situ Si-29 and P-31 MAS NMR experiments, a novel defect site (defect site II, ds(II)) was identified in titanium silicalite molecular sieve (TS-1 zeolite), supported by the previous experimental results. The conversion from Q(3) species [(SiO)(3)Si(OH)])] into Q(4)-like species [Si(OSi)(4)] due to TMP adsorption indicated the presence of Bronsted acidity in TS-1 zeolite. The thermodynamic analysis and Ti/Si substitution energies further confirmed that the proton transferring process of defect site II is much facilitated in TS-1 zeolite whereas on the contrary in silicalite-1. With the proton-affinity calculations, the Bronsted acidities of several cation-doped zeolites were found to decrease in the order of Al-ZSM-5 > Fe-ZSM-5 > B-ZSM-5 > TS-1. The Bronsted acidity of TS-1 zeolite is even weaker than that of B-ZSM-5 zeolite, suggesting the potential role as a new acid catalyst. As to silicalite-1, its acidity is even weaker than that of defect site I (ds(I)) in TS-1 zeolite. (c) 2007 Elsevier B.V. All rights reserved.
关键词[WOS]: ISOMORPHOUSLY SUBSTITUTED ZSM-5 ;  EFFECTIVE CORE POTENTIALS ;  MOLECULAR CALCULATIONS ;  STYRENE OXIDATION ;  FE/ZSM-5 ZEOLITE ;  NMR-SPECTROSCOPY ;  PROBE MOLECULE ;  TS-1 CATALYSTS ;  ACTIVE-SITES ;  DENSITY
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000254309700007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/100589
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,Lan, Xijie,Zhuang, Jianqin,et al. Acidity and defect sites in titanium silicalite catalyst[J]. APPLIED CATALYSIS A-GENERAL,2008,337(1):58-65.
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