Modeling of monolayer adsorption of hydrogen on ZSM-5 zeolite by lattice density functional theory

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	Modeling of monolayer adsorption of hydrogen on ZSM-5 zeolite by lattice density functional theory
	X. M. Du; E. D. Wu
	2013
发表期刊	Surface and Interface Analysis
ISSN	0142-2421
卷号	45 期号:9 页码:1358-1362
摘要	The adsorption isotherms of hydrogen on microporous zeolite ZSM-5, at supercritical conditions, have been modeled using the monolayer lattice density functional theory (LDFT) models, where the simple cubic lattice, face-centered cubic lattice, body-centered cubic lattice and tetragonal lattice structures are assumed for the arrangements of the adsorption sites inside pores based on the size and shape of the zeolite. The results indicate that the monolayer LDFT models appear to be effective in describing hydrogen adsorption on zeolite ZSM-5 at supercritical conditions, and the calculated adsorption isotherms agree well with the experimental isotherms measured previously. The layer density of adsorbed phase is presented versus the bulk density and temperature. It is found that the densities of adsorbed phase on adsorbent surface are much higher than the bulk density for temperature range under study. However, in the core region, the layer densities are close to the bulk density. The monolayer adsorption is suitable for hydrogen on ZSM-5 zeolite. Copyright (C) 2013 John Wiley & Sons, Ltd.
部门归属	[du, xiaoming] shenyang ligong univ, sch mat sci & engn, shenyang 110159, peoples r china. [wu, erdong] chinese acad sci, inst met res, shenyang 110016, peoples r china. ; du, xm (reprint author), shenyang ligong univ, sch mat sci & engn, shenyang 110159, peoples r china. ; du511@163.com
关键词	Zeolite Hydrogen Adsorption Lattice Density Functional Theory Carbon Nanostructures Storage Isotherms Hysteresis
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71197
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. M. Du,E. D. Wu. Modeling of monolayer adsorption of hydrogen on ZSM-5 zeolite by lattice density functional theory[J]. Surface and Interface Analysis,2013,45(9):1358-1362.
APA	X. M. Du,&E. D. Wu.(2013).Modeling of monolayer adsorption of hydrogen on ZSM-5 zeolite by lattice density functional theory.Surface and Interface Analysis,45(9),1358-1362.
MLA	X. M. Du,et al."Modeling of monolayer adsorption of hydrogen on ZSM-5 zeolite by lattice density functional theory".Surface and Interface Analysis 45.9(2013):1358-1362.