Adsorption Structure and Energy of Pyridine Confined inside Zeolite Pores

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 磁共振应用研究部

	Adsorption Structure and Energy of Pyridine Confined inside Zeolite Pores
	Han Bing 1,2; Chu Yue-Ying 1,2; Zheng An-Min 1; Deng Feng 1
刊名	ACTA PHYSICO-CHIMICA SINICA
	2012-02-01
卷号	28 期号:2 页码:315-323
关键词	Quantum chemical calculation Zeolite Confinement effect Adsorption energy
英文摘要	The performance of different exchange-correlation functionals for the description of the interaction of pyridine with different cluster models of ZSM-5 zeolite has been assessed. Theoretical calculations show that upon increasing the cluster model from 8T to 128T, the adsorption energy of pyridine in ZSM-5 zeolite increases gradually and reaches convergence by the 72T cluster model. On the basis of the 72T cluster model, the pyridine adsorption energy calculated with different functionals is further examined. Compared to the conventional functionals (B3LYP and M06-2X), the B97D functional which takes into account the dispersion correction provides calculated results that agree well with experimental data. The present results indicate that the B97D functional is suitable for studying long-range interactions in weakly interacting systems.
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 ; SOLID ACID CATALYSTS ; AB-INITIO ; GEOMETRY OPTIMIZATION ; ELECTRONIC-STRUCTURE ; ZSM-5 ZEOLITE ; P-31 NMR ; APPROXIMATIONS ; AROMATIZATION ; COMPLEXES
收录类别	SCI
语种	英语
WOS记录号	WOS:000300597500009
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1657]
专题	武汉物理与数学研究所_磁共振应用研究部
作者单位	1.Chinese Acad Sci, Wuhan Ctr Magnet Resonance, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Han Bing,Chu Yue-Ying,Zheng An-Min,et al. Adsorption Structure and Energy of Pyridine Confined inside Zeolite Pores[J]. ACTA PHYSICO-CHIMICA SINICA,2012,28(2):315-323.
APA	Han Bing,Chu Yue-Ying,Zheng An-Min,&Deng Feng.(2012).Adsorption Structure and Energy of Pyridine Confined inside Zeolite Pores.ACTA PHYSICO-CHIMICA SINICA,28(2),315-323.
MLA	Han Bing,et al."Adsorption Structure and Energy of Pyridine Confined inside Zeolite Pores".ACTA PHYSICO-CHIMICA SINICA 28.2(2012):315-323.