<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Dixit, Mudit</style></author><author><style face="normal" font="default" size="100%">Maark, Tuhina Adit</style></author><author><style face="normal" font="default" size="100%">Pal, Sourav</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5</style></title><secondary-title><style face="normal" font="default" size="100%">International Journal of Hydrogen Energy</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ab initio calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">Density functional theory</style></keyword><keyword><style  face="normal" font="default" size="100%">Hydrogen binding energies</style></keyword><keyword><style  face="normal" font="default" size="100%">Hydrogen storage</style></keyword><keyword><style  face="normal" font="default" size="100%">Metal-Pi-Arene interactions</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2011</style></year><pub-dates><date><style  face="normal" font="default" size="100%">AUG</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">17</style></number><publisher><style face="normal" font="default" size="100%">PERGAMON-ELSEVIER SCIENCE LTD</style></publisher><pub-location><style face="normal" font="default" size="100%">THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND</style></pub-location><volume><style face="normal" font="default" size="100%">36</style></volume><pages><style face="normal" font="default" size="100%">10816-10827</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;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.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">17</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">4.64</style></custom4></record></records></xml>