Grand canonical Monte Carlo simulation study on the catenation effect on hydrogen adsorption onto the interpenetrating metal-organic frameworks

Dong Hyun Jung, Daejin Kim, Tae Bum Lee, Sang Beom Choi, Ji Hye Yoon, Jaheon Kim, Kihang Choi, Seung Hoon Choi

Research output: Contribution to journalArticle

82 Citations (Scopus)

Abstract

Among recently synthesized isoreticular metal-organic frameworks (IRMOFs), interpenetrating IRMOFs show high hydrogen adsorption capacities at low temperature and under ambient pressure. However, little is known about the molecular basis of their hydrogen binding properties. In this work, we performed grand canonical Monte Carlo (GCMC) simulations to investigate the effect of catenation on the interactions between hydrogen molecules and IRMOFs. We identified the adsorption sites and analyzed the adsorption energy distributions. The simulation results show that the small pores generated by catenation can play a role to confine the hydrogen molecules more densely, so that the capacity of the interpenetrating IRMOFs could be higher than that of the non-interpenetrating IRMOFs.

Original languageEnglish
Pages (from-to)22987-22990
Number of pages4
JournalJournal of Physical Chemistry B
Volume110
Issue number46
DOIs
Publication statusPublished - 2006 Nov 23

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Hydrogen
Metals
Adsorption
adsorption
hydrogen
metals
simulation
Molecules
molecules
energy distribution
Monte Carlo simulation
porosity
interactions
Temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Grand canonical Monte Carlo simulation study on the catenation effect on hydrogen adsorption onto the interpenetrating metal-organic frameworks. / Jung, Dong Hyun; Kim, Daejin; Lee, Tae Bum; Choi, Sang Beom; Yoon, Ji Hye; Kim, Jaheon; Choi, Kihang; Choi, Seung Hoon.

In: Journal of Physical Chemistry B, Vol. 110, No. 46, 23.11.2006, p. 22987-22990.

Research output: Contribution to journalArticle

Jung, Dong Hyun ; Kim, Daejin ; Lee, Tae Bum ; Choi, Sang Beom ; Yoon, Ji Hye ; Kim, Jaheon ; Choi, Kihang ; Choi, Seung Hoon. / Grand canonical Monte Carlo simulation study on the catenation effect on hydrogen adsorption onto the interpenetrating metal-organic frameworks. In: Journal of Physical Chemistry B. 2006 ; Vol. 110, No. 46. pp. 22987-22990.
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AU - Yoon, Ji Hye

AU - Kim, Jaheon

AU - Choi, Kihang

AU - Choi, Seung Hoon

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