Abstract
Metal-organic frameworks (MOFs) are porous materials synthesized by combining inorganic and organic molecular building blocks into crystalline networks of distinct topologies. Due to the combinatorial possibilities, there are millions of possible MOF structures. Aiming to exploit their exceptional tunability, surface areas and pore volumes, researchers have investigated MOFs for storage of gaseous fuels such as hydrogen for over a decade, but a suitable MOF to store hydrogen at ambient conditions has not yet been found. Here, we sought to rapidly determine the viability of using MOFs for hydrogen storage at recently proposed, cryogenic operating conditions. We constructed a large and structurally diverse set of 13 512 potential MOF structures based on 41 different topologies and used molecular simulation to determine MOF hydrogen deliverable capacities between 100 bar/77 K and 5 bar/160 K. The highest volumetric deliverable capacity was 57 g L-1 of MOF, which surpasses the 37 g L-1 of tank of the incumbent technology (compressing hydrogen to 700 bar at ambient temperature). To validate our in silico MOF construction method, we synthesized a new isoreticular family of MOFs (she-MOF-x series) based on the she topology, which is extremely rare among MOFs. To validate our hydrogen storage predictions, we activated and measured hydrogen adsorption on she-MOF-1 and NU-1103. The latter MOF showed outstanding stability and a good combination of volumetric and gravimetric performance, presenting 43.2 g L-1 of MOF and 12.6 wt% volumetric and gravimetric deliverable capacities, respectively.
| Original language | English |
|---|---|
| Pages (from-to) | 3279-3289 |
| Number of pages | 11 |
| Journal | Energy and Environmental Science |
| Volume | 9 |
| Issue number | 10 |
| DOIs | |
| Publication status | Published - Oct 1 2016 |
Fingerprint
ASJC Scopus subject areas
- Environmental Chemistry
- Renewable Energy, Sustainability and the Environment
- Nuclear Energy and Engineering
- Pollution
Cite this
Evaluating topologically diverse metal-organic frameworks for cryo-adsorbed hydrogen storage. / Gómez-Gualdrón, Diego A.; Colón, Yamil J.; Zhang, Xu; Wang, Timothy C.; Chen, Yu Sheng; Hupp, Joseph T; Yildirim, Taner; Farha, Omar K.; Zhang, Jian; Snurr, Randall Q.
In: Energy and Environmental Science, Vol. 9, No. 10, 01.10.2016, p. 3279-3289.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Evaluating topologically diverse metal-organic frameworks for cryo-adsorbed hydrogen storage
AU - Gómez-Gualdrón, Diego A.
AU - Colón, Yamil J.
AU - Zhang, Xu
AU - Wang, Timothy C.
AU - Chen, Yu Sheng
AU - Hupp, Joseph T
AU - Yildirim, Taner
AU - Farha, Omar K.
AU - Zhang, Jian
AU - Snurr, Randall Q.
PY - 2016/10/1
Y1 - 2016/10/1
N2 - Metal-organic frameworks (MOFs) are porous materials synthesized by combining inorganic and organic molecular building blocks into crystalline networks of distinct topologies. Due to the combinatorial possibilities, there are millions of possible MOF structures. Aiming to exploit their exceptional tunability, surface areas and pore volumes, researchers have investigated MOFs for storage of gaseous fuels such as hydrogen for over a decade, but a suitable MOF to store hydrogen at ambient conditions has not yet been found. Here, we sought to rapidly determine the viability of using MOFs for hydrogen storage at recently proposed, cryogenic operating conditions. We constructed a large and structurally diverse set of 13 512 potential MOF structures based on 41 different topologies and used molecular simulation to determine MOF hydrogen deliverable capacities between 100 bar/77 K and 5 bar/160 K. The highest volumetric deliverable capacity was 57 g L-1 of MOF, which surpasses the 37 g L-1 of tank of the incumbent technology (compressing hydrogen to 700 bar at ambient temperature). To validate our in silico MOF construction method, we synthesized a new isoreticular family of MOFs (she-MOF-x series) based on the she topology, which is extremely rare among MOFs. To validate our hydrogen storage predictions, we activated and measured hydrogen adsorption on she-MOF-1 and NU-1103. The latter MOF showed outstanding stability and a good combination of volumetric and gravimetric performance, presenting 43.2 g L-1 of MOF and 12.6 wt% volumetric and gravimetric deliverable capacities, respectively.
AB - Metal-organic frameworks (MOFs) are porous materials synthesized by combining inorganic and organic molecular building blocks into crystalline networks of distinct topologies. Due to the combinatorial possibilities, there are millions of possible MOF structures. Aiming to exploit their exceptional tunability, surface areas and pore volumes, researchers have investigated MOFs for storage of gaseous fuels such as hydrogen for over a decade, but a suitable MOF to store hydrogen at ambient conditions has not yet been found. Here, we sought to rapidly determine the viability of using MOFs for hydrogen storage at recently proposed, cryogenic operating conditions. We constructed a large and structurally diverse set of 13 512 potential MOF structures based on 41 different topologies and used molecular simulation to determine MOF hydrogen deliverable capacities between 100 bar/77 K and 5 bar/160 K. The highest volumetric deliverable capacity was 57 g L-1 of MOF, which surpasses the 37 g L-1 of tank of the incumbent technology (compressing hydrogen to 700 bar at ambient temperature). To validate our in silico MOF construction method, we synthesized a new isoreticular family of MOFs (she-MOF-x series) based on the she topology, which is extremely rare among MOFs. To validate our hydrogen storage predictions, we activated and measured hydrogen adsorption on she-MOF-1 and NU-1103. The latter MOF showed outstanding stability and a good combination of volumetric and gravimetric performance, presenting 43.2 g L-1 of MOF and 12.6 wt% volumetric and gravimetric deliverable capacities, respectively.
UR - http://www.scopus.com/inward/record.url?scp=84990935232&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84990935232&partnerID=8YFLogxK
U2 - 10.1039/c6ee02104b
DO - 10.1039/c6ee02104b
M3 - Article
AN - SCOPUS:84990935232
VL - 9
SP - 3279
EP - 3289
JO - Energy and Environmental Science
JF - Energy and Environmental Science
SN - 1754-5692
IS - 10
ER -