• Communications of the Korean Institute of Information Scientists and Engineers
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• v.25 no.9
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• pp.5-17
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• 2007

• Proceedings of the PSK Conference
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• 2001.10a
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• pp.165.1-165.1
• /
• 2001

• 한국생물공학회:학술대회논문집
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• 2005.10a
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• pp.896-896
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• 2005

• 한국전기화학회:학술대회논문집
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• 2005.07a
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• pp.329-334
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• 2005

In order to find out rational design and synthetic strategies toward efficient hydrogen storage materials, we performed quantum mechanical calculations on a series of the Metal-Organic Frameworks (MOFs) containing functionalized organic linkers. Based on the shape of frontier orbitals and the electrostatic potential map of various MOFs from density functional theory calculations, it was found that the delocalization of electron and asymmetric polarization of the organic linker play an important role in the hydrogen storage capacity of Metal-Organic Frameworks. The prediction of the modeling study could be supported by the hydrogen adsorption experiments using MOF-5 and amine substituted MOF-5, which showed more enhanced hydrogen storage capacity of amine substituted MOF-5 compared with that of MOF-5.

• Proceedings of the Korean Environmental Sciences Society Conference
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• 2016.10a
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• pp.169-169
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• 2016

• 한국호스피스완화의료학회:학술대회논문집
• /
• 2003.07a
• /
• pp.95-95
• /
• 2003

• 한국임상약학회:학술대회논문집
• /
• 2007.12a
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• pp.174-174
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• 2007

• Communications of the Korean Institute of Information Scientists and Engineers
• /
• v.33 no.4
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• pp.13-19
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• 2015

• Korea Information Processing Society Review
• /
• v.15 no.3
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• pp.31-40
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• 2008

• Proceedings of the Korean Society for Technology of Plasticity Conference
• /
• 2009.10a
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• pp.349-349
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• 2009