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DFT studies on the location and acid strength of Bronsted acid sites in MCM-22 zeolite
Zhou, DH; Bao, Y; Yang, MM; He, N; Yang, G; Zhou DH; Zhou DH
关键词Dft Calculations Mcm-22 Zeolite Al Substitution Bronsted Acid Site Acidity
刊名JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
2006-02-01
DOI10.1016/j.molcata.2005.08.034
244期:1-2页:11-19
收录类别SCI
文章类型Article
部门归属5
项目归属502
产权排名2;1
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; BRIDGING HYDROXYL-GROUPS ; AB-INITIO ; MAS NMR ; VIBRATIONAL FREQUENCIES ; INFRARED-SPECTROSCOPY ; CATALYTIC-PROPERTIES ; EXTERNAL SURFACE ; MOLECULAR-SIEVE ; N-BUTANE
英文摘要Density functional theory was applied to study the location and the acid strength of Bronsted acid sites in MCM-22 zeolite. The calculations were performed based on cluster model by using of B3LYP hydride functional and 6-31G** basis set. The replacements of Si by Al at eight inequivalent tetrahedral crystallographic sites and the corresponding Si(OH)A1 sites were examined by calculating the (A1,H)/Si substitution energy, deprotonation energy, hydroxyl stretching vibtational frequency and the adsorption energy of some basic probe molecules on the acid centers. According to the calculated results it was predicated that the most favorable sites for framework Al substitutions in MCM-22 were T1, T3, and T4 sites and the most preferable Bronsted acid sites were oil A11(O3H)Si4, A14(O3H)Si1, and A13(O11H)Si2 bridged groups. The first two acid sites located on the 12-membered ring in the supercages, and the third located in the 10-membered ring sinusoidal channels. Evaluating of acid strength by the calculated ammonia adsorption energies revealed that A11(O3H)Si4 and A14(O3H)Si1 sites display the similar acidity, and that stronger than A13(O11H)Si2. The calculated hydroxyl vibrational frequencies of three acid sites were 3628 cm(-1), 3618 cm(-1), and 3592 cm(-1)(corrected with scaling factor 0.948), respectively, consistent with the reported FTIR experimental data. It was clarified that the calculations of deprotonation energy and hydroxyl stretching frequency were strongly dependent on the lattice configuration surrounding the Si(OH)AI acid center, therefore, it was obscure using these properties to characterize the acidities from site to site. Nevertheless, adsorption energy of probe molecule on zeolite cluster with adequate size would reflect practically the acid strength corresponding to different zeolite structures. (c) 2005 Elsevier B.V. All rights reserved.
语种英语
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WOS记录号WOS:000235263100003
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被引频次:53[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/98031
专题中国科学院大连化学物理研究所
通讯作者Zhou DH; Zhou DH
作者单位1.Liaoning Normal Univ, Dept Chem, Inst Chem Functionalized Mat, Dalian 116029, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
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GB/T 7714
Zhou, DH,Bao, Y,Yang, MM,et al. DFT studies on the location and acid strength of Bronsted acid sites in MCM-22 zeolite[J]. JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL,2006,244(1-2):11-19.
APA Zhou, DH.,Bao, Y.,Yang, MM.,He, N.,Yang, G.,...&Zhou DH.(2006).DFT studies on the location and acid strength of Bronsted acid sites in MCM-22 zeolite.JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL,244(1-2),11-19.
MLA Zhou, DH,et al."DFT studies on the location and acid strength of Bronsted acid sites in MCM-22 zeolite".JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL 244.1-2(2006):11-19.
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