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Molecular Simulation Study on Catenation Effects on Hydrogen Uptake Capacity of MOFs

Published online by Cambridge University Press:  26 February 2011

Dong Hyun Jung ,
Tae Bum Lee ,
Daejin Kim ,
Kangsung Park ,
Jaheon Kim  and
Seung-Hoon Choi
Dong Hyun Jung
Affiliation:
dhjung@insilicotech.co.kr, Insilicotech Co. Ltd., Center for R&D, A-1101, Kolontripolis, 210, Geumgok-Dong, Bundang-Gu, Seongnam-Shi, 463-943, Korea, Republic of
Tae Bum Lee
Affiliation:
tblee@insilicotech.co.kr, Insilicotech Co. Ltd., Center for R&D, A-1101, Kolontripolis, 210, Geumgok-Dong, Bundang-Gu, Seongnam-Shi, 463-943, Korea, Republic of
Daejin Kim
Affiliation:
djkim@insilicotech.co.kr, Insilicotech Co. Ltd., Center for R&D, A-1101, Kolontripolis, 210, Geumgok-Dong, Bundang-Gu, Seongnam-Shi, 463-943, Korea, Republic of
Kangsung Park
Affiliation:
pks1217@insilicotech.co.kr, Insilicotech Co. Ltd., Center for R&D, A-1101, Kolontripolis, 210, Geumgok-Dong, Bundang-Gu, Seongnam-Shi, 463-943, Korea, Republic of
Jaheon Kim
Affiliation:
jaheon@ssu.ac.kr, Soongsil University, Department of Chemistry, 1-1, Sangdo-5-Dong, Dongjak-Gu, Seoul, 156-743, Korea, Republic of
Seung-Hoon Choi
Affiliation:
shchoi@insilicotech.co.kr, Insilicotech Co. Ltd., Center for R&D, A-1101, Kolontripolis, 210, Geumgok-Dong, Bundang-Gu, Seongnam-Shi, 463-943, Korea, Republic of
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Abstract

In order to investigate the reason for the higher capacity of the interpenetrating isoreticular metal-organic frameworks (IRMOFs) at lower temperatures, we performed grand canonical Monte Carlo (GCMC) simulations and molecular dynamics simulations at 77 K for a set of the interpenetrating IRMOF-11 and the non-interpenetrating counterpart IRMOF-12. From the GCMC simulations, we found universal force field (UFF) is better for describing the hydrogen adsorption behavior than DREIDING force field. The results from the molecular dynamics simulations showed the density of adsorbed hydrogen molecules was increased in the various pores created by the catenation of IRMOF comparing to that of the pores in IRMOF-12. Moreover, the adsorbed hydrogen molecules in IRMOF-11 have the smaller diffusion coefficients. It means that their dynamic behavior is more restricted because of the complexity of the interpenetrating network of IRMOF-11. These results of molecular simulations show the small pores created by the catenation are important for the increase of hydrogen adsorption on IRMOF-11 at lower temperatures.

Keywords

adsorptionsimulationstorage
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 971: Symposium Z – Hydrogen Storage Technologies , 2006 , 0971-Z06-03
Copyright
Copyright © Materials Research Society 2007

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References

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