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Quantitative Structure-Uptake Relationship of Metal-Organic Frameworks as Hydrogen Storage Material

Published online by Cambridge University Press:  01 February 2011

Daejin Kim ,
Tae Bum Lee ,
Seung-Hoon Choi ,
Sang Beom Choi ,
Jihye Yoon  and
Jaheon Kim
Daejin Kim
Affiliation:
djkim@insilicotech.co.kr, Insilicotech Co., Ltd., CRD, A-1101, Kolontripolis, 210, Geumgok-Dong, Bundang-Gu, Seongnam, Gyeonggi-Do, 463-943, Korea, Republic of
Tae Bum Lee
Affiliation:
tblee@insilicotech.co.kr, Insilicotech Co., Ltd., CRD, A-1101, Kolontripolis, 210, Geumgok-Dong, Bundang-Gu, Seongnam, Gyeonggi-Do, 463-943, Korea, Republic of
Seung-Hoon Choi
Affiliation:
shchoi@insilicotech.co.kr, Insilicotech Co., Ltd., CRD, A-1101, Kolontripol is, 210, Geumgok-Dong, Bundang-Gu, Seongnam, Gyeonggi-Do, 463-943, Korea, Republic of
Sang Beom Choi
Affiliation:
2sangbum@hanmail.net, Soongsil University, Department of Chemistry, 1-1, Sangdo-5Dong, Dongjak-Gu, Seoul, N/A, 156-743, Korea, Republic of
Jihye Yoon
Affiliation:
iego1004@hotmail.com, Soongsil University, Department of Chemistry, 1-1, Sangdo-5Dong, Dongjak-Gu, Seoul, N/A, 156-743, Korea, Republic of
Jaheon Kim
Affiliation:
jaheon@ssu.ac.kr, Soongsil University, Department of Chemistry, 1-1, Sangdo-5Dong, Dongjak-Gu, Seoul, N/A, 156-743, Korea, Republic of
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Abstract

We reported the relationship between the structure of metal-organic frameworks (MOFs) and the capability of hydrogen uptake. The QSPR (quantitative structure-property relationship) method was used to find out the factor which affects the adsorption amount of hydrogen molecule on the MOFs. The derivatives which were substituted by functionalized aromatic rings showed the effect of polarization within the identical topology of the frame and similar lattice constants. And the typical series of MOFs with different topology of the frames were investigated to examine the influence of topological change. For the consideration of saturation of hydrogen adsorption amounts, the result of fitting the adsorption curve with Langmuir-Freundlich equation was used to the QSPR approach additionally. We found out that the polar surface area plays a key role on the adsorption amount of hydrogen molecule into the MOFs and the specific value of electrostatic potential surface was calculated to indicate the interaction between hydrogen molecule and MOF.

Keywords

energy-storageadsorptionporosity
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 927: Symposium EE – Hydrogen Storage Materials , 2006 , 0927-EE03-15
Copyright
Copyright © Materials Research Society 2006

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