02047nas a2200205   4500008004100000022001400041245013100055210006900186260010600255300001600361490000700377520119900384653001901583653002401602653002101626653002901647100002401676700001601700856012501716       2010                        eng d  a0360-319900aModel study of effect of M = Li+, Na+, Be2+, Mg2+, and Al3+ ion decoration on hydrogen adsorption of metal-organic framework-50 aModel study of effect of M Li Na Be2 Mg2 and Al3 ion decoration   aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcDEC  a12846-128570 v353 a<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>10aBinding energy10aHydrogen adsorption10aHydrogen storage10aMetal organic frameworks1 aMaark, Tuhina, Adit1 aPal, Sourav  uhttps://library.ncl.res.in/content/model-study-effect-m-li-na-be2-mg2-and-al3-ion-decoration-hydrogen-adsorption-metal-0