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Grand Canonical Monte Carlo Simulations for the Prediction of Adsorption Capacity of Hydrogen in MOFs

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Abstract:

We performed grand canonical Monte Carlo simulations on the series of MOFs, that are Metal-Organic Frameworks having various organic linkers and nanocube frameworks, to find out rational design and synthetic strategies toward efficient hydrogen storage materials. The adsorption amounts of hydrogen molecules showed diverse range according to the variation of parameter values. This indicated that the hydrogen adsorption was sensitive to the values of parameters corresponding to the non-bonding interactions. The optimization of the parameters was done to fit the experimental results at 77 K. After the parameterization of the potential function, we adopted this condition to predict the adsorption amount of hydrogen molecules on IRMOF-3, which has NH2 group as the substituent of hydrogen bonded to benzene ring. The calculation results showed good agreement with experimental adsorptions and we analyzed the adsorption sites of each MOF and the relationship between the adsorption characteristics and the hydrogen uptake capacity.

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Periodical:

Solid State Phenomena (Volumes 124-126)

Pages:

1693-1696

DOI:

https://doi.org/10.4028/www.scientific.net/SSP.124-126.1693

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Online since:

June 2007

Authors:

Dong Hyun Jung, Dae Jin Kim, Tae Bum Lee, Ja Heon Kim, Seung Hoon Choi

Keywords:

GCMC, Hydrogen Adsorption, Metal-Organic Framework, Molecular Simulation

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© 2007 Trans Tech Publications Ltd. All Rights Reserved

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