Transactions of the Korean hydrogen and new energy society (한국수소및신에너지학회논문집)

The Korean Hydrogen and New Energy Society (한국수소및신에너지학회)
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Hydrogen adsorption experiments with IRMOF-3 as a sorbent, and the molecular modeling studies on the functionalized MOFs

IRMOF-3 의 수소 흡착 실험 및 Organic Linker 의 작용기에 따른 분자모델링 연구

  • Lee, Eungsung (Department of Chemistry, Soongsil University) ;
  • Oh, Youjin (Department of Chemistry, Soongsil University) ;
  • Yoon, Jihye (Department of Chemistry, Soongsil University) ;
  • Kim, Jaheon (Department of Chemistry, Soongsil University) ;
  • Kim, DaeJin (Insilicotech Co. Ltd.) ;
  • Lee, Tae-Bum (Insilicotech Co. Ltd.) ;
  • Choi, Seung-Hoon (Insilicotech Co. Ltd.) ;
  • Lee, Jun (Department of Applied Chemical Engineering, Chonnam National University) ;
  • Cho, Sung June (Department of Applied Chemical Engineering, Chonnam National University)
  • Published : 2004.06.30
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Abstract

To find out rational design and synthetic strategies toward efficient hydrogen storage materials, molecular modeling and quantum mechanical studies have been carried out on the MOFs(Metal-Organic Frameworks) having various organic linkers and nanocube frameworks. The calculation results about the free volume ratio, surface area, and electron density variation of the frameworks indicated that the capacity of the hydrogen storage of MOFs was largely dependent on the specific surface area and electron localization around benzene ring rather than the free volume of MOFs. The prediction of the modeling study could be supported by the hydrogen adsorption experiments using IRMOF-1 and -3, which showed more enhanced hydrogen storage capacities of IRMOF-3 compared with the IRMOF-1's at both experimental conditions, 77K, ∠ $H_2$ 1 atm and ambient temperature, ∠ $H_2$ 35 atm.

Keywords

Acknowledgement

Supported by : 고효율수소에너지 제조.저장.이용기술개발사업단

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