@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}
}
@article { ISI:000295235200041,
	title = {Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5},
	journal = {International Journal of Hydrogen Energy},
	volume = {36},
	number = {17},
	year = {2011},
	month = {AUG},
	pages = {10816-10827},
	publisher = {PERGAMON-ELSEVIER SCIENCE LTD},
	address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND},
	abstract = {<p>The effect of light metal (M = Li, Be, Mg, and Al) decoration on the stability of metal organic framework MOF-5 and its hydrogen adsorption is investigated by ab initio and periodic density functional theory (DFT) calculations by employing models of the form BDC:M-2:nH(2) and MOF-5:M-2:nH(2), where BDC stands for the benzenedicarboxylate organic linker and MOF-5 represents the primitive unit cell. The suitability of the periodic DFT method employing the GGA-PBE functional is tested against MP2/6-311 + G* and MP2/cc-pVTZ molecular calculations. A correlation between the charge transfer and interaction energies is revealed. The metal-MOF-5 interactions are analyzed using the frontier molecular orbital approach. Difference charge density plots show that H-2 molecules get polarized due to the charge generated on the metal atom adsorbed over the BDC linker, resulting in electrostatic guest-host interactions. Our solid state results show that amongst the four metal atoms, Mg and Be decoration does not stabilize the MOF-5 to any significant extent. Li and Al decoration strengthened the H-2-MOE-5 interactions relative to the pure MOF-5 exhibited by the enhanced binding energies. The hydrogen binding energies for the Li- and Al-decorated MOF-5 were found to be sensible for allowing reversible hydrogen storage at ambient temperatures. A high hydrogen uptake of 4.3 wt.\% and 3.9 wt.\% is also predicted for the Li- and Al-decorated MOF-5, respectively. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.</p>},
	keywords = {ab initio calculations, Density functional theory, Hydrogen binding energies, Hydrogen storage, Metal-Pi-Arene interactions},
	issn = {0360-3199},
	doi = {10.1016/j.ijhydene.2011.05.165},
	author = {Dixit, Mudit and Maark, Tuhina Adit and Pal, Sourav}
}
