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论文类型：期刊论文

发表时间：2016-01-01

发表刊物：MATERIALS LETTERS

收录刊物：SCIE、EI

卷号：162

页面范围：9-12

ISSN号：0167-577X

关键字：Porous materials; Functional; Simulation and modeling; Covalent organic frameworks

摘要：COF-320 is a new 3D framework material with remarkable thermal and chemical stability. In order to improve the H-2 storage properties, COF-320-X frameworks were developed by replacing H atoms on the benzene ring of COF-320 to functionalize the structure with different substituent groups, including -OH, -Cl, -NO2, -NH2, -CH3, and -CN. We studied the adsorption properties of H-2 on COF-320-X by the GCMC method, mainly analyzed the adsorption isotherms and isosteric heat at 298 K and 77 K. The results showed that all these substituents can improve the H-2 storage properties of COF-320, and -NH2 is the best one among these groups. The H-2 storage capacity can be increased by 27.6% and 35.2% respectively at 298 K and 77 K. (C) 2015 Elsevier B.V. All rights reserved.