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Hydrogen adsorption by the metal organic framework (MOF) structureZn2(BDC)2(TED) is investigated using a combination of experimental andtheoretical methods. By use of the nonempirical van der Waalsdensity-functional (vdW-DF) approach, it is found that the locus of deepest H2binding positions lies within two types of narrow channel. The energies of themost stable binding sites, as well as the number of such binding sites, areconsistent with the values obtained from experimental adsorption isotherms andheat of adsorption data. Calculations of the shift of the H-H stretch frequencywhen adsorbed in the MOF give a value of approximately -30 cm-1 at thestrongest binding point in each of the two channels. Ambient temperatureinfrared absorption spectroscopy measurements give a hydrogen peak centered at4120 cm-1, implying a shift consistent with the theoretical calculations.

Theoretical and experimental analysis of H2 binding in a prototype metal organic framework material