Effective ONIOM schemes for modeling MCM-22 zeolite

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	Effective ONIOM schemes for modeling MCM-22 zeolite
	Li, Yan ; Guo, Wenping ; Yuan, Shuping ; Fan, Weibin ; Wang, Jianguo ; Jiao, Haijun ; Li Y(李炎)
刊名	http://dx.doi.org/10.1016/j.theochem.2009.09.010
	2009-12-30
关键词	DENSITY-FUNCTIONAL THEORY BRIDGING HYDROXYL-GROUPS AB-INITIO ACID SITES VIBRATIONAL FREQUENCIES THEORETICAL CALCULATION PYRIDINE ADSORPTION AMINES ADSORPTION MAS NMR ZSM-5
英文摘要	National Basic Research Program of China [2004CB217802, 2009CB226101]; National Science Foundation of China [20590363, 20773153, 20876163]; in order to describe the structural and energetic properties of Al-MCM-22 zeolite effectively and reasonably, ONIOM2 and ONIOM3 models as well as full B3LYP/6-31G(d) optimization on different sized clusters have been tested. On the basis of the computed bond lengths, substitution energies, proton affinities and O-H stretching frequencies for the Al1-O3H-Si4 and Al2-O9H-Si5 acid sites, three-layered ONIOM schemes (B3LYP/6-311G(d,p):HF/3-21G(d):MNDO) with 8T high-layer up to cluster sizes of 10 angstrom have the nearly same results as compared with those obtained from full B3LYP/6-31G(d) optimizations on 8 angstrom clusters. The computed O-H stretching frequencies, adsorption energy of ammonia, and Al center dot center dot center dot H(1) distances agree well with the available experimental data. (C) 2009 Elsevier B.V. All rights reserved.
语种	英语
出版者	J MOL STRUC-THEOCHEM
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/87758]
专题	海洋环境－已发表论文
推荐引用方式 GB/T 7714	Li, Yan,Guo, Wenping,Yuan, Shuping,et al. Effective ONIOM schemes for modeling MCM-22 zeolite[J]. http://dx.doi.org/10.1016/j.theochem.2009.09.010,2009.
APA	Li, Yan.,Guo, Wenping.,Yuan, Shuping.,Fan, Weibin.,Wang, Jianguo.,...&李炎.(2009).Effective ONIOM schemes for modeling MCM-22 zeolite.http://dx.doi.org/10.1016/j.theochem.2009.09.010.
MLA	Li, Yan,et al."Effective ONIOM schemes for modeling MCM-22 zeolite".http://dx.doi.org/10.1016/j.theochem.2009.09.010 (2009).