• 한국신재생에너지학회:학술대회논문집
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• 2006.06a
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• pp.9-12
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• 2006

We performed molecular dynamics simulations on the conventional MOF, IRMOF-14 and the catenated MOF with two MOF chains, IRMOF13, to find out rational design and synthetic strategies toward efficient hydrogen storage materials. The molecular dynamics calculations were done using Universal force fields and the analysis of result was performed during the NVE dynamics after preliminary NVT dynamics at 77K. The results showed the density of adsorbed hydrogen molecules was increased in the various pores created by catenation of MOFs while the large amount of volume in conventional MOF was not effectively utilized to store hydrogen. Those calculation results commonly showed the proper control of pore si Be for hydrogen storage into MOF by catenation would be one of the efficient ways to increase hydrogen capacity of MOFs.