02480nas a2200229   4500008004100000022001400041245009600055210006900151260010600220300001600326490000700342520157700349653002701926653003001953653003001983653002102013653003202034100001702066700002402083700001602107856012702123       2011                        eng d  a0360-319900aAb initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-50 aAb initio and periodic DFT investigation of hydrogen storage on   aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcAUG  a10816-108270 v363 a<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>10aab initio calculations10aDensity functional theory10aHydrogen binding energies10aHydrogen storage10aMetal-Pi-Arene interactions1 aDixit, Mudit1 aMaark, Tuhina, Adit1 aPal, Sourav  uhttps://library.ncl.res.in/content/ab-initio-and-periodic-dft-investigation-hydrogen-storage-light-metal-decorated-mof-5-0