Enhanced Methane Adsorption in Catenated Metal-organic Frameworks: A Molecular Simulation Study

被引：8
|
作者：
Xue Chunyu [1 ]
Zhou Zi'e [1 ]
Yang Qingyuan [1 ]
Zhong Chongli [1 ]
机构：
[1] Beijing Univ Chem Technol, Dept Chem Engn, Lab Computat Chem, Beijing 100029, Peoples R China
来源：
CHINESE JOURNAL OF CHEMICAL ENGINEERING | 2009年 / 17卷 / 04期
基金：
中国国家自然科学基金;
关键词：
methane; adsorption; catenation; metal-organic frameworks; molecular simulation; MONTE-CARLO-SIMULATION; HYDROGEN ADSORPTION; STORAGE; SEPARATION; DIFFUSION; DESIGN; CH4; CO2;
D O I：
10.1016/S1004-9541(08)60247-5
中图分类号：
TQ [化学工业];
学科分类号：
0817 ;
摘要：
A systematic molecular simulation study was performed to investigate the effect of catenation on methane adsorption in metal-organic frameworks (MOFs). Four pairs of isoreticular MOFs (IRMOFs) with and without catenation were adopted and their capacities for methane adsorption were compared at room temperature. The present work showed that catenation could greatly enhance the storage capacity of methane in MOFs, due to the formation of additional small pores and adsorption sites formed by the catenation of frameworks. In addition, the simulation results obtained at 298 K and 3.5 MPa showed that catenated MOFs could easily meet the requirement for methane storage in porous materials.
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页码：580 / 584
页数：5
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