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Understanding the Mechanism of Hydrogen Adsorption into Metal-Organic Frameworks

Published online by Cambridge University Press:  01 February 2011

Tae-Bum Lee ,
Daejin Kim ,
Seung-Hoon Choi ,
Ji Hye Yoon ,
Sang Beom Choi  and
Jaheon Kim
Tae-Bum Lee
Affiliation:
tblee@insilicotech.co.kr, Insilicotech Co., Ltd., Central Research Department, Korea, Republic of
Daejin Kim
Affiliation:
djkim@insilicotech.co.kr, Insilicotech Co., Ltd., Central Research Department, Korea, Republic of
Seung-Hoon Choi
Affiliation:
shchoi@insilicotech.co.kr, Insilicotech Co., Ltd., Central Research Department, Korea, Republic of
Ji Hye Yoon
Affiliation:
jhyoon@ssu.ac.kr, Soongsil University, Dept. of Chemistry, Korea, Republic of
Sang Beom Choi
Affiliation:
sbchoi@ssu.ac.kr, Soongsil University, Dept. of Chemistry, Korea, Republic of
Jaheon Kim
Affiliation:
jaheon@ssu.ac.kr, Soongsil University, Dept. of Chemistry, Korea, Republic of
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Abstract

Hydrogen adsorption mechanism into the porous metal-organic frameworks (MOFs) has been studied by density functional theory calculation. The selected functionals for the prediction of interaction energies between hydrogen and potential adsorption sites of MOFs were utilized after the evaluation with the various functionals for interaction energy of H2···C6H6 model system. The adsorption energy of hydrogen molecule into MOFs was investigated with the consideration of the favorable adsorption sites and the orientations. We also calculated the second favorable adsorption sites by geometry optimization using every combination of two first absorbed hydrogen molecules. Based on the calculation of first and second adsorption sites and energies, it has been suggested that the hydrogen adsorption into MOFs follows a cooperative mechanism in which the initial metal sites initiate the propagation of the hydrogen adsorption on the whole frameworks. In addition, the interaction mode between the simple benzene ring with hydrogen is significantly changed when the benzene ring has been incorporated into the framework of MOFs.

Keywords

energy-storageadsorptionsimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 885: Symposium A – The Hydrogen Cycle – Generation, Storage and Fuel Cells , 2005 , 0885-A09-29
Copyright
Copyright © Materials Research Society 2006

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References

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