Catenated metal-organic frameworks: Promising hydrogen purification materials and high hydrogen storage medium with further lithium doping

International Journal of Hydrogen Energy, Volume 38, Issue 23, 6 August 2013, Pages 9811–9818
Catenated metal-organic frameworks: Promising hydrogen purification materials and high hydrogen storage medium with further lithium doping
Zhaoshun Meng (a), Ruifeng Lu (a),  (b), Dewei Rao (a), Erjun Kan (a),  (b), Chuanyun Xiao (a),  (b), Kaiming Deng (a),  (b)
a Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, PR China
b Key Laboratory of Soft Chemistry and Functional Materials, Ministry of Education, Nanjing University of Science and Technology, Nanjing 210094, PR China
Abstract
Based on the first-principles derived force fields and grand canonical Monte Carlo simulations, authors observed that the catenated metal-organic frameworks outperform the noncatenated structures, in terms of H₂ separation from other gases (CH₄, CO and CO₂) and H₂ adsorption by Li doping.
They propose a system utilizing IRMOF-11 (or IRMOF-13) for hydrogen separation and Li-doped IRMOF-9 for hydrogen storage, with hydrogen uptake of 4.91 wt% and 36.6 g/L at 243 K and 100 bar for Li-doped IRMOF-9. These values approximate the 2017 DOE target. It appears to be possible to identify appropriate microporous materials for hydrogen purification and storage at ambient conditions with structure catenated.
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