Molecular dynamics simulation study on the hydrogen adsorption and diffusion in non-interpenetrating and interpenetrating IRMOFs

Tae Bum Lee; Dong Hyun Jung; Daejin Kim; Jaheon Kim; Kihang Choi; Seung Hoon Choi

doi:10.1016/j.cattod.2008.12.011

Molecular dynamics simulation study on the hydrogen adsorption and diffusion in non-interpenetrating and interpenetrating IRMOFs

Tae Bum Lee, Dong Hyun Jung, Daejin Kim, Jaheon Kim, Kihang Choi, Seung Hoon Choi

Research output: Contribution to journal › Article › peer-review

14 Citations (Scopus)

Abstract

We performed molecular dynamics simulations at 77 K on the non-interpenetrating isoreticular (having the same underlying topology) metal-organic frameworks (IRMOFs) and the interpenetrating IRMOFs to investigate the adsorption behavior of hydrogen on the surface of MOFs, catenation effect on the density of adsorbed hydrogen, and dynamic behavior of adsorbed hydrogen molecules. We tested two classical force fields, universal force field (UFF) and DREIDING force field for the simulations and found out that the UFF describes the adsorption of hydrogen more reliably than DREIDING force field. The simulations showed the density values of adsorbed hydrogen in the small pores of the interpenetrating IRMOFs are higher than those in the larger pores of the non-interpenetrating IRMOFs, and the diffusion of the hydrogen molecules in the interpenetrating IRMOFs is highly restricted compared to the non-interpenetrating IRMOFs. From the simulation results, we concluded that the small pores created by the catenation might contribute the increase of the adsorption capacity of the interpenetrating IRMOFs.

Original language	English
Pages (from-to)	216-222
Number of pages	7
Journal	Catalysis Today
Volume	146
Issue number	1-2
DOIs	https://doi.org/10.1016/j.cattod.2008.12.011
Publication status	Published - 2009 Aug 15

Bibliographical note

Funding Information:
This research was performed for the Hydrogen Energy R&D Center, one of the 21st Century Frontier R&D Program, funded by the Ministry of Education, Science and Technology of Korea. We thank Accelrys Korea for the support of modeling software.

Keywords

Hydrogen
Interpenetration
Metal-organic framework
Micro-porous
Molecular dynamics simulation

ASJC Scopus subject areas

Catalysis
General Chemistry

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10.1016/j.cattod.2008.12.011

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title = "Molecular dynamics simulation study on the hydrogen adsorption and diffusion in non-interpenetrating and interpenetrating IRMOFs",

abstract = "We performed molecular dynamics simulations at 77 K on the non-interpenetrating isoreticular (having the same underlying topology) metal-organic frameworks (IRMOFs) and the interpenetrating IRMOFs to investigate the adsorption behavior of hydrogen on the surface of MOFs, catenation effect on the density of adsorbed hydrogen, and dynamic behavior of adsorbed hydrogen molecules. We tested two classical force fields, universal force field (UFF) and DREIDING force field for the simulations and found out that the UFF describes the adsorption of hydrogen more reliably than DREIDING force field. The simulations showed the density values of adsorbed hydrogen in the small pores of the interpenetrating IRMOFs are higher than those in the larger pores of the non-interpenetrating IRMOFs, and the diffusion of the hydrogen molecules in the interpenetrating IRMOFs is highly restricted compared to the non-interpenetrating IRMOFs. From the simulation results, we concluded that the small pores created by the catenation might contribute the increase of the adsorption capacity of the interpenetrating IRMOFs.",

keywords = "Hydrogen, Interpenetration, Metal-organic framework, Micro-porous, Molecular dynamics simulation",

author = "Lee, {Tae Bum} and Jung, {Dong Hyun} and Daejin Kim and Jaheon Kim and Kihang Choi and Choi, {Seung Hoon}",

note = "Funding Information: This research was performed for the Hydrogen Energy R&D Center, one of the 21st Century Frontier R&D Program, funded by the Ministry of Education, Science and Technology of Korea. We thank Accelrys Korea for the support of modeling software.",

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AU - Lee, Tae Bum

AU - Jung, Dong Hyun

AU - Kim, Daejin

AU - Kim, Jaheon

AU - Choi, Kihang

AU - Choi, Seung Hoon

N1 - Funding Information: This research was performed for the Hydrogen Energy R&D Center, one of the 21st Century Frontier R&D Program, funded by the Ministry of Education, Science and Technology of Korea. We thank Accelrys Korea for the support of modeling software.

PY - 2009/8/15

Y1 - 2009/8/15

N2 - We performed molecular dynamics simulations at 77 K on the non-interpenetrating isoreticular (having the same underlying topology) metal-organic frameworks (IRMOFs) and the interpenetrating IRMOFs to investigate the adsorption behavior of hydrogen on the surface of MOFs, catenation effect on the density of adsorbed hydrogen, and dynamic behavior of adsorbed hydrogen molecules. We tested two classical force fields, universal force field (UFF) and DREIDING force field for the simulations and found out that the UFF describes the adsorption of hydrogen more reliably than DREIDING force field. The simulations showed the density values of adsorbed hydrogen in the small pores of the interpenetrating IRMOFs are higher than those in the larger pores of the non-interpenetrating IRMOFs, and the diffusion of the hydrogen molecules in the interpenetrating IRMOFs is highly restricted compared to the non-interpenetrating IRMOFs. From the simulation results, we concluded that the small pores created by the catenation might contribute the increase of the adsorption capacity of the interpenetrating IRMOFs.

AB - We performed molecular dynamics simulations at 77 K on the non-interpenetrating isoreticular (having the same underlying topology) metal-organic frameworks (IRMOFs) and the interpenetrating IRMOFs to investigate the adsorption behavior of hydrogen on the surface of MOFs, catenation effect on the density of adsorbed hydrogen, and dynamic behavior of adsorbed hydrogen molecules. We tested two classical force fields, universal force field (UFF) and DREIDING force field for the simulations and found out that the UFF describes the adsorption of hydrogen more reliably than DREIDING force field. The simulations showed the density values of adsorbed hydrogen in the small pores of the interpenetrating IRMOFs are higher than those in the larger pores of the non-interpenetrating IRMOFs, and the diffusion of the hydrogen molecules in the interpenetrating IRMOFs is highly restricted compared to the non-interpenetrating IRMOFs. From the simulation results, we concluded that the small pores created by the catenation might contribute the increase of the adsorption capacity of the interpenetrating IRMOFs.

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KW - Metal-organic framework

KW - Micro-porous

KW - Molecular dynamics simulation

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Molecular dynamics simulation study on the hydrogen adsorption and diffusion in non-interpenetrating and interpenetrating IRMOFs

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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