Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 38, Issue 23, Pages 9811-9818Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2013.05.140
Keywords
Catenated metal-organic frameworks; Li doping; Hydrogen purification; Hydrogen storage
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Funding
- NUST [2011ZDJH05]
- NSF of China [10974096, 11004107, 11174150]
- Specialized Research Fund for the Doctoral Program of Higher Education of China [20113219110032]
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Based on the first-principles derived force fields and grand canonical Monte Carlo simulations, we find that the catenated metal-organic frameworks outperform the noncatenated structures, in terms of H-2 separation from other gases (CH4, CO and CO2) and H-2 adsorption by Li doping. A system utilizing IRMOF-11 (or IRMOF-13) for hydrogen separation and Li-doped IRMOF-9 for hydrogen storage is therefore proposed, with hydrogen uptake of 4.91 wt% and 36.6 g/L at 243 K and 100 bar for Li-doped IRMOF-9, which is close to the 2017 DOE target. It is promising to find appropriate microporous materials for hydrogen purification and storage at ambient conditions with structure catenated. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
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