A DFT study on isomorphously substituted MCM-22 zeolite

	A DFT study on isomorphously substituted MCM-22 zeolite
	Wang, Y; Zhou, DH; Yang, G; Miao, SJ; Liu, XC; Bao, XH
刊名	journal of physical chemistry a
	2004-08-12
卷号	108 期号:32 页码:6730-6734
产权排序	1;1
英文摘要	the density functional theory has been used to study the isomorphously substituted mcm-22 zeolite for the first time. the effect of the basis sets on the calculation results is discussed in details. data of several index properties for characterizing the relative acidity of t-mcm-22 (t = b, al, ga, and fe), including proton affinity, bond length and bond angle, oh stretching frequency, and charge on the acidic proton, show that the acidity of t-mcm-22 increases in the sequence of b-mcm-22 < fe-mcm-22 < ga-mcm-22 < al-mcm-22. after making a correction, the calculated oh stretching frequencies for al-mcm-22 and fe-mcm-22 show a reasonable agreement with the experimental data. on the basis of an equilibrium structure of the b-mcm-22 zeolite, the effect of the b element in the synthesis of the ti-mcm-22 is also discussed. the adding of the b element during the synthesis of the ti-mcm-22 can decrease greatly the ti substitution energy because of the forming of a structure quite similar to the terminal silanol group. the results can provide some constructively information for zeolite synthesis.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; physics
关键词[WOS]	molecular-orbital calculations ; mas nmr ; hydrothermal synthesis ; acid site ; zsm-5 ; fe ; titanium ; cluster ; al ; ga
收录类别	SCI
原文出处	true
语种	英语
WOS记录号	WOS:000223182700017
公开日期	2010-11-30
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/82081]
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	Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Wang, Y,Zhou, DH,Yang, G,et al. A DFT study on isomorphously substituted MCM-22 zeolite[J]. journal of physical chemistry a,2004,108(32):6730-6734.
APA	Wang, Y,Zhou, DH,Yang, G,Miao, SJ,Liu, XC,&Bao, XH.(2004).A DFT study on isomorphously substituted MCM-22 zeolite.journal of physical chemistry a,108(32),6730-6734.
MLA	Wang, Y,et al."A DFT study on isomorphously substituted MCM-22 zeolite".journal of physical chemistry a 108.32(2004):6730-6734.