Density functional theory studies on the acidity of MCM-22 zeolite

	Density functional theory studies on the acidity of MCM-22 zeolite
	Bao, Y ; Zhou, DH ; Yang, MM ; Xin, CB ; Wu, Y
刊名	chinese journal of inorganic chemistry
	2005-07-01
卷号	21 期号:7 页码:971-976
关键词	MCM-22 zeolite Bronsted acid DFT calculation template
英文摘要	density functional theory has been applied to study the distribution of the framework aluminum atoms at eight inequivalent t sites and the acidity of bronsted acid in mcm-22 zeolite. the calculations were performed with blyp hydride functional and dnp basis set, using 8t cluster model (h3sio)(3)si-o(h)-t(osih3)(3), where t=si or al. according to the calculated (al, h)/si substitution energies and proton affinity, it was proposed that the most favorable sites for al substitution are t1, t4, t3 and t8 sites. the preferable bronsted acid sites locate at a11-o3h-si4, al4-o3h-si1, al3-o11h-si2 and a18-o10h-si2 bridging groups. the acidity of a11-o3h-si4 and al4-o3h-si1 is equivalent, al3-o11h-si2 and al8-o10-si2 sites are less and higher than the first two bronsted acid sites, respectively. the orientating effect of the hexamethylenelmine(hmi) template molecule on the location of the framework aluminum atoms was also considered by calculating the interaction energies between the cationic template hmih+ and the zeolite anionic centers zeo-alo4-.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, inorganic & nuclear
研究领域[WOS]	chemistry
关键词[WOS]	mas nmr ; zsm-5 ; h-mcm-22 ; aluminum ; cracking ; sites ; ftir ; fcc ; fe ; al
收录类别	SCI
语种	英语
WOS记录号	WOS:000230521400005
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/139684]
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.Liaoning Normal Univ, Chem & Chem Engn Coll, Dalian 116029, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Bao, Y,Zhou, DH,Yang, MM,et al. Density functional theory studies on the acidity of MCM-22 zeolite[J]. chinese journal of inorganic chemistry,2005,21(7):971-976.
APA	Bao, Y,Zhou, DH,Yang, MM,Xin, CB,&Wu, Y.(2005).Density functional theory studies on the acidity of MCM-22 zeolite.chinese journal of inorganic chemistry,21(7),971-976.
MLA	Bao, Y,et al."Density functional theory studies on the acidity of MCM-22 zeolite".chinese journal of inorganic chemistry 21.7(2005):971-976.