Effects of structure on hydrogen adsorption in zeolitic imidazolate frameworks

被引：23

作者：

Chen, Er-Yu ^{[1
,2
]}

Liu, Ying-Chun ^{[1
,2
]}

Zhou, Min ^{[1
,2
]}

Zhang, Li ^{[3
]}

Wang, Qi ^{[1
,2
]}

机构：

[1] Zhejiang Univ, Soft Matter Res Ctr, Hangzhou 310027, Peoples R China

[2] Zhejiang Univ, Dept Chem, Hangzhou 310027, Peoples R China

[3] Zhejiang Sci Tech Univ, Dept Chem, Key Lab Adv Text Mat & Mfg Technol, Educ Minist, Hangzhou 310018, Peoples R China

来源：

CHEMICAL ENGINEERING SCIENCE | 2012年 / 71卷

基金：

中国国家自然科学基金;

关键词：

Adsorption; Porous media; Nanostructure; Zeolites; Zeolitic imidazolate frameworks (ZIFs); Hydrogen adsorption; METAL-ORGANIC FRAMEWORKS; CARBON-DIOXIDE; RETICULAR CHEMISTRY; HIGH-PRESSURE; STORAGE; METHANE; DESIGN; ENERGY; VOLUME; SITES;

D O I：

10.1016/j.ces.2011.12.003

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

Grand canonical Monte Carlo (GCMC) simulations were employed to compute the adsorption of hydrogen gas in zeolitic imidazolate frameworks (ZIF-1, ZIF-2, ZIF-3, ZIF-4, ZIF-6, ZIF-10 and ZIF-64). In this set of ZIFs, all of them have the same metal atoms and ligands, but they have different structures. A reasonable relationship between the saturated adsorption of ZIFs and their effective porosities is established. Further, this linear relationship was used to predict the saturated adsorption amounts of ZIFs with the same metal atoms and ligands. In addition, by comparing the different structural forms it is found that the hydrogen uptake of ZIFs is mainly controlled by their structure; the order is Tetragonal > Orthorhombic > Monoclinic, and with the same crystal system, the body-centered lattice (I) is better than the simple lattice (P). These results would be helpful for designing and synthesizing new ZIFs with improved hydrogen uptake capability. (C) 2011 Elsevier Ltd. All rights reserved.

引用

页码：178 / 184

页数：7

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