A model study of effect of M = Li+, Na+, Be2+, Mg2+, and Al3+ ion decoration on hydrogen adsorption of metal-organic framework-5

Maark, Tuhina Adit ; Pal, Sourav (2010) A model study of effect of M = Li+, Na+, Be2+, Mg2+, and Al3+ ion decoration on hydrogen adsorption of metal-organic framework-5 International Journal of Hydrogen Energy, 35 (23). pp. 12846-12857. ISSN 0360-3199

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Official URL: http://linkinghub.elsevier.com/retrieve/pii/S03603...

Related URL: http://dx.doi.org/10.1016/j.ijhydene.2010.08.054

Abstract

The effect of light metal ion decoration of the organic linker in metal-organic framework MOF-5 on its hydrogen adsorption with respect to its hydrogen binding energy (ΔB.E.) and gravimetric storage capacity is examined theoretically by employing models of the form MC6H6:nH2 where M = Li+, Na+, Be2+, Mg2+, and Al3+. A systematic investigation of the suitability of DFT functionals for studying such systems is also carried out. Our results show that the interaction energy (ΔE) of the metal ion M with the benzene ring, ΔB.E., and charge transfer (Qtrans) from the metal to benzene ring exhibit the same increasing order: Na+ < Li+ < Mg2+ < Be2+ < Al3+. Organic linker decoration with the above metal ions strengthened H2-MOF-5 interactions relative to its pure state. However, amongst these ions only Mg2+ ion resulted in ΔB.E. magnitudes that were optimal for allowing room temperature hydrogen storage applications of MOF-5. A much higher gravimetric storage capacity (6.15 wt.% H2) is also predicted for Mg2+-decorated MOF-5 as compared to both pure MOF-5 and Li+-decorated MOF-5.

Item Type:Article
Source:Copyright of this article belongs to International Association for Hydrogen Energy.
Keywords:Metal-organic Frameworks; Hydrogen Storage; Hydrogen Adsorption; Binding Energy
ID Code:25991
Deposited On:04 Dec 2010 10:43
Last Modified:05 Mar 2011 04:22

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