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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer Berlin Heidelberg

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DOI

10.1007/s00246-016-1566-5

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0948-5023

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Improving the hydrogen storage properties of metal

Authors: Liangzhi Xia Qing Liu Fengling Wang Jinming Lu
Publish Date: 2016/10/03
Volume: 22, Issue: 10, Pages: 254-
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Abstract

Based on the structure of MOF808 different substituents were introduced to replace hydrogen atom on the phenyl ring of MOF808 The GCMC method was used to study the effect of functional groups on the hydrogen storage properties of MOF808X X = −OH −NO2 −CH3 −CN −I The H2 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 H2 uptake These results may be helpful for the design of MOFs with higher hydrogen storage capacity

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