Acidity and defect sites in titanium silicalite catalyst

	Acidity and defect sites in titanium silicalite catalyst
	Yang, Gang 1,2; Lan, Xijie 1; Zhuang, Jianqin 1; Ma, Ding 1; Zhou, Lijun 2; Liu, Xianchun 1; Han, Xiuwen 1; Bao, Xinhe 1
刊名	applied catalysis a-general
	2008-03-15
卷号	337 期号:1 页码:58-65
关键词	acidity defect sites density functional calculations MAS NMR proton transfer
通讯作者	杨刚 ; 包信和
产权排序	1;1
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.
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
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
收录类别	SCI
原文出处	true
语种	英语
WOS记录号	WOS:000254309700007
公开日期	2010-11-30
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/100589]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
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
推荐引用方式 GB/T 7714	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.
APA	Yang, Gang.,Lan, Xijie.,Zhuang, Jianqin.,Ma, Ding.,Zhou, Lijun.,...&Bao, Xinhe.(2008).Acidity and defect sites in titanium silicalite catalyst.applied catalysis a-general,337(1),58-65.
MLA	Yang, Gang,et al."Acidity and defect sites in titanium silicalite catalyst".applied catalysis a-general 337.1(2008):58-65.