Abstract
By means of multiscale theoretical techniques, we examined the ability of Mg2+ to enhance H2 storage in metal−organic frameworks. Ab initio calculations showed that Mg2+ increases more than five times the interaction energy between the hydrogen molecules and the new proposed organic linker of the IRMOF-10, reaching the value of 4.73 kcal/mol. The substituted group of the linker may host up to five hydrogen molecules with an average interaction energy of 3.1 kcal/mol per H2 molecule. GCMC atomistic simulations verified that the proposed material can be qualified among the highest adsorbing materials for volumetric storage of H2, especially under ambient conditions. This functionalization strategy can be applied in many different framework structures to enhance their gas storage abilities.
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