Quantitative structure-uptake relationship of metal-organic frameworks as hydrogen storage material

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

doi:10.1016/j.cattod.2006.09.029

Quantitative structure-uptake relationship of metal-organic frameworks as hydrogen storage material

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

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

30 Citations (Scopus)

Abstract

We have investigated the relationship between the molecular structures of metal-organic frameworks (MOFs) and their hydrogen uptake capabilities. Quantitative structure-property analysis was used to find out MOF structural factors important for hydrogen adsorption. To determine the quantitative interaction strength between hydrogen molecules and MOFs, the iso-value surface area of electrostatic potential was developed as a new descriptor. Quantitative analysis of structurally similar MOFs showed that the functionalization of aromatic organic linkers could induce noticeable polarization effect on the framework surface. We also found that the topology of MOFs plays an important role in determining the amount of ultimate hydrogen uptake. Through this quantitative structure-uptake relationship analysis, structural descriptors for the prediction of MOF hydrogen sorption capacity have been identified.

Original language	English
Pages (from-to)	317-323
Number of pages	7
Journal	Catalysis Today
Volume	120
Issue number	3-4 SPEC. ISS.
DOIs	https://doi.org/10.1016/j.cattod.2006.09.029
Publication status	Published - 2007 Feb 28

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 Science and Technology of Korea. We thank Accelrys Korea for the support of modeling software.

Keywords

Hydrogen adsorption
MOFs
Metal-organic frameworks
Polar surface area
QSPR

ASJC Scopus subject areas

Catalysis
General Chemistry

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10.1016/j.cattod.2006.09.029

Cite this

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title = "Quantitative structure-uptake relationship of metal-organic frameworks as hydrogen storage material",

abstract = "We have investigated the relationship between the molecular structures of metal-organic frameworks (MOFs) and their hydrogen uptake capabilities. Quantitative structure-property analysis was used to find out MOF structural factors important for hydrogen adsorption. To determine the quantitative interaction strength between hydrogen molecules and MOFs, the iso-value surface area of electrostatic potential was developed as a new descriptor. Quantitative analysis of structurally similar MOFs showed that the functionalization of aromatic organic linkers could induce noticeable polarization effect on the framework surface. We also found that the topology of MOFs plays an important role in determining the amount of ultimate hydrogen uptake. Through this quantitative structure-uptake relationship analysis, structural descriptors for the prediction of MOF hydrogen sorption capacity have been identified.",

keywords = "Hydrogen adsorption, MOFs, Metal-organic frameworks, Polar surface area, QSPR",

author = "Daejin Kim and Junhyoung Kim and Jung, {Dong Hyun} and Lee, {Tae Bum} and Choi, {Sang Beom} and Yoon, {Ji Hye} 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 Science and Technology of Korea. We thank Accelrys Korea for the support of modeling software.",

year = "2007",

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language = "English",

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AU - Kim, Daejin

AU - Kim, Junhyoung

AU - Jung, Dong Hyun

AU - Lee, Tae Bum

AU - Choi, Sang Beom

AU - Yoon, Ji Hye

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 Science and Technology of Korea. We thank Accelrys Korea for the support of modeling software.

PY - 2007/2/28

Y1 - 2007/2/28

N2 - We have investigated the relationship between the molecular structures of metal-organic frameworks (MOFs) and their hydrogen uptake capabilities. Quantitative structure-property analysis was used to find out MOF structural factors important for hydrogen adsorption. To determine the quantitative interaction strength between hydrogen molecules and MOFs, the iso-value surface area of electrostatic potential was developed as a new descriptor. Quantitative analysis of structurally similar MOFs showed that the functionalization of aromatic organic linkers could induce noticeable polarization effect on the framework surface. We also found that the topology of MOFs plays an important role in determining the amount of ultimate hydrogen uptake. Through this quantitative structure-uptake relationship analysis, structural descriptors for the prediction of MOF hydrogen sorption capacity have been identified.

AB - We have investigated the relationship between the molecular structures of metal-organic frameworks (MOFs) and their hydrogen uptake capabilities. Quantitative structure-property analysis was used to find out MOF structural factors important for hydrogen adsorption. To determine the quantitative interaction strength between hydrogen molecules and MOFs, the iso-value surface area of electrostatic potential was developed as a new descriptor. Quantitative analysis of structurally similar MOFs showed that the functionalization of aromatic organic linkers could induce noticeable polarization effect on the framework surface. We also found that the topology of MOFs plays an important role in determining the amount of ultimate hydrogen uptake. Through this quantitative structure-uptake relationship analysis, structural descriptors for the prediction of MOF hydrogen sorption capacity have been identified.

KW - Hydrogen adsorption

KW - MOFs

KW - Metal-organic frameworks

KW - Polar surface area

KW - QSPR

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VL - 120

SP - 317

EP - 323

JO - Catalysis Today

JF - Catalysis Today

IS - 3-4 SPEC. ISS.

ER -

Quantitative structure-uptake relationship of metal-organic frameworks as hydrogen storage material

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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