Design strategies for metal alkoxide functionalized metal–organic frameworks for ambient temperature hydrogen storage

SK Brand, YJ Colón, RB Getman, RQ Snurr - Microporous and mesoporous …, 2013 - Elsevier
Microporous and mesoporous materials, 2013Elsevier
Grand canonical Monte Carlo simulations were used to calculate hydrogen adsorption in
IRMOF-16, NU-100, and UiO-68 functionalized with Mg or Fe catecholates on the linkers.
We examined how altering the number of metal catecholate groups affects H2 uptake and
deliverable capacity near ambient temperature. We find that large free volume and an
isosteric heat of adsorption (Qst) of 20kJmol− 1 at low loading will maximize gravimetric
deliverable capacity while a small pore diameter will maximize volumetric deliverable …
Grand canonical Monte Carlo simulations were used to calculate hydrogen adsorption in IRMOF-16, NU-100, and UiO-68 functionalized with Mg or Fe catecholates on the linkers. We examined how altering the number of metal catecholate groups affects H2 uptake and deliverable capacity near ambient temperature. We find that large free volume and an isosteric heat of adsorption (Qst) of 20kJmol−1 at low loading will maximize gravimetric deliverable capacity while a small pore diameter will maximize volumetric deliverable capacity. This suggests a trade-off between the properties that lead to maximal gravimetric and volumetric capacities. For example, our calculations suggest that NU-100 functionalized with six Fe catecholate groups per linker takes up 5.5wt.% deliverable H2 at 243K and 100bar, but only 24.2gL−1 deliverable H2.
Elsevier
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