@article { ISI:000284743900017,
	title = {Model study of effect of M = Li+, Na+, Be2+, Mg2+, and Al3+ ion decoration on hydrogen adsorption of metal-organic framework-5},
	journal = {International Journal of Hydrogen Energy},
	volume = {35},
	number = {23, SI},
	year = {2010},
	month = {DEC},
	pages = {12846-12857},
	publisher = {PERGAMON-ELSEVIER SCIENCE LTD},
	address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND},
	abstract = {<p>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 (Delta B E) and gravimetric storage capacity is examined theoretically by employing models of the form MC6H6 nH(2) 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 (Delta E) of the metal ion M with the benzene ring Delta B E and charge transfer (Q(trans)) from the metal to benzene ring exhibit the same increasing order Na+ \&lt; Li+ \&lt; Mg2+ \&lt; Be2+ \&lt; Al3+ Organic hnker decoration with the above metal ions strengthened H-2 MOF 5 interactions relative to its pure state However amongst these ions only Mg2+ ion resulted in Delta B E magnitudes that were optimal for allowing room temperature hydrogen storage applications of MOF 5 A much higher gravimetric storage capacity (6 15 wt \% H-2) is also predicted for Mg2+ decorated MOF 5 as compared to both pure MOF 5 and Li+ decorated MOF (C) 2010 Professor T Nejat Veziroglu Published by Elsevier Ltd All rights reserved</p>},
	keywords = {Binding energy, Hydrogen adsorption, Hydrogen storage, Metal organic frameworks},
	issn = {0360-3199},
	doi = {10.1016/j.ijhydene.2010.08.054},
	author = {Maark, Tuhina Adit and Pal, Sourav}
}
