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Molecular Modeling Studies on a series of Metal-Organic Frameworks

Published online by Cambridge University Press:  01 February 2011

Tae-Bum Lee
Affiliation:
Insilicotech Co. Ltd., A-1101 Kolontripolis, 210, Geumgok-Dong, Bundang-Gu, Seongnam-Shi 463–943, Korea
Daejin Kim
Affiliation:
Insilicotech Co. Ltd., A-1101 Kolontripolis, 210, Geumgok-Dong, Bundang-Gu, Seongnam-Shi 463–943, Korea
Seung-Hoon Choi
Affiliation:
Insilicotech Co. Ltd., A-1101 Kolontripolis, 210, Geumgok-Dong, Bundang-Gu, Seongnam-Shi 463–943, Korea
Eungsung Lee
Affiliation:
Department of Chemistry, Soongsil University, 1–1, Sangdo-5 Dong, Dongjak-Gu, Seoul 156–743, Korea E-mail: shchoi@insilicotech.co.kr
Youjin Oh
Affiliation:
Department of Chemistry, Soongsil University, 1–1, Sangdo-5 Dong, Dongjak-Gu, Seoul 156–743, Korea E-mail: shchoi@insilicotech.co.kr
Jihye Yoon
Affiliation:
Department of Chemistry, Soongsil University, 1–1, Sangdo-5 Dong, Dongjak-Gu, Seoul 156–743, Korea E-mail: shchoi@insilicotech.co.kr
Jaheon Kim
Affiliation:
Department of Chemistry, Soongsil University, 1–1, Sangdo-5 Dong, Dongjak-Gu, Seoul 156–743, Korea E-mail: shchoi@insilicotech.co.kr
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Abstract

In order to explore rational designs and synthetic strategies toward efficient hydrogen storage materials, quantum mechanical calculations and grand canonical Monte Carlo simulations have been carried out on a series of the Metal-Organic Frameworks containing various organic linkers. The calculations for specific surface areas and the shape of frontier orbitals for various frameworks indicate that the hydrogen storage capacity is largely dependent on the effective surface area of the material, rather than the free volume. Based on the iso-electrostatic potential surface from density functional calculations and the theoretical amount of adsorbed hydrogen from the grand canonical Monte Carlo calculations, it was also found that the electron localization around the organic linker plays an important role in the hydrogen storage capacity of Metal-Organic Frameworks. The prediction of the modeling study is supported by the hydrogen adsorption experiments with IRMOF-1 and -3, revealing the more enhanced hydrogen storage capacity of IRMOF-3 compared with that of IRMOF-1 at 77 K and H2 1 atm.

Type
Research Article
Copyright
Copyright © Materials Research Society 2005

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