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

Stephen K. Brand; Yamil J. Colón; Rachel B. Getman; Randall Q. Snurr

doi:10.1016/j.micromeso.2012.12.020

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

Stephen K. Brand, Yamil J. Colón, Rachel B. Getman, Randall Q. Snurr^*

^*Corresponding author for this work

Chemical and Biological Engineering

Research output: Contribution to journal › Article › peer-review

22 Scopus citations

Abstract

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 (Q_st) of 20 kJ mol^-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 5.5 wt.% deliverable H₂ at 243 K and 100 bar, but only 24.2 g L^-1 deliverable H₂.

Original language	English (US)
Pages (from-to)	103-109
Number of pages	7
Journal	Microporous and Mesoporous Materials
Volume	171
DOIs	https://doi.org/10.1016/j.micromeso.2012.12.020
State	Published - 2013

Keywords

Gas adsorption
IRMOF-16
NU-100
Open metal sites
UiO-68

ASJC Scopus subject areas

Chemistry(all)
Materials Science(all)
Condensed Matter Physics
Mechanics of Materials

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10.1016/j.micromeso.2012.12.020

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title = "Design strategies for metal alkoxide functionalized metal-organic frameworks for ambient temperature hydrogen storage",

abstract = "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 20 kJ mol-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 5.5 wt.% deliverable H2 at 243 K and 100 bar, but only 24.2 g L-1 deliverable H2.",

keywords = "Gas adsorption, IRMOF-16, NU-100, Open metal sites, UiO-68",

author = "Brand, {Stephen K.} and Col{\'o}n, {Yamil J.} and Getman, {Rachel B.} and Snurr, {Randall Q.}",

note = "Funding Information: This work was funded by the Department of Energy{\textquoteright}s Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Program under Grant No. DE-FC36–08G018137 . Some of the calculations were performed on Northwestern University{\textquoteright}s Quest cluster and the National Energy Research Scientific Computing Center{\textquoteright}s Carver cluster. This material is based upon work supported by the National Science Foundation Graduate Research Fellowship under Grant No. DGE-0824162 . ",

year = "2013",

doi = "10.1016/j.micromeso.2012.12.020",

language = "English (US)",

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pages = "103--109",

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AU - Brand, Stephen K.

AU - Colón, Yamil J.

AU - Getman, Rachel B.

AU - Snurr, Randall Q.

N1 - Funding Information: This work was funded by the Department of Energy’s Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Program under Grant No. DE-FC36–08G018137 . Some of the calculations were performed on Northwestern University’s Quest cluster and the National Energy Research Scientific Computing Center’s Carver cluster. This material is based upon work supported by the National Science Foundation Graduate Research Fellowship under Grant No. DGE-0824162 .

PY - 2013

Y1 - 2013

N2 - 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 20 kJ mol-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 5.5 wt.% deliverable H2 at 243 K and 100 bar, but only 24.2 g L-1 deliverable H2.

AB - 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 20 kJ mol-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 5.5 wt.% deliverable H2 at 243 K and 100 bar, but only 24.2 g L-1 deliverable H2.

KW - Gas adsorption

KW - IRMOF-16

KW - NU-100

KW - Open metal sites

KW - UiO-68

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ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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