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- W1981012974 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." @default.
- W1981012974 created "2016-06-24" @default.
- W1981012974 creator A5044571041 @default.
- W1981012974 creator A5080755369 @default.
- W1981012974 date "2010-12-01" @default.
- W1981012974 modified "2023-09-24" @default.
- W1981012974 title "A model study of effect of M = Li+, Na+, Be2+, Mg2+, and Al3+ ion decoration on hydrogen adsorption of metal-organic framework-5" @default.
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- W1981012974 cites W1971275758 @default.
- W1981012974 cites W1974285120 @default.
- W1981012974 cites W1974754767 @default.
- W1981012974 cites W1975501285 @default.
- W1981012974 cites W1975708211 @default.
- W1981012974 cites W1975778635 @default.
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- W1981012974 cites W1977762654 @default.
- W1981012974 cites W1978313201 @default.
- W1981012974 cites W1979417190 @default.
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- W1981012974 doi "https://doi.org/10.1016/j.ijhydene.2010.08.054" @default.
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