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论文类型：期刊论文

发表时间：2016-10-01

发表刊物：JOURNAL OF MOLECULAR MODELING

收录刊物：SCIE、PubMed、Scopus

卷号：22

期号：10

页面范围：254

ISSN号：1610-2940

关键字：Functionalization; Hydrogen storage; Metal-organic framework; Porous material; Simulation

摘要：Based on the structure of MOF-808, different substituents were introduced to replace hydrogen atom on the phenyl ring of MOF-808. The GCMC method was used to study the effect of functional groups on the hydrogen storage properties ofMOF-808-X (X = -OH, -NO2, -CH3, -CN, -I). The H-2 uptakes and isosteric heat of adsorption were simulated at 77 K. The results indicate that all these substituents have favorable impact on the hydrogen storage capacity, and -CN is found to be the most promising substituent to improve H-2 uptake. These results may be helpful for the design of MOFs with higher hydrogen storage capacity.