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A Covalent Organic Framework that Exceeds the DOE 2015 Volumetric Target for H_2 Uptake at 298 K

Mendoza-Cortés, José L. and Goddard, William A., III and Furukawa, Hiroyasu and Yaghi, Omar M. (2012) A Covalent Organic Framework that Exceeds the DOE 2015 Volumetric Target for H_2 Uptake at 298 K. Journal of Physical Chemistry Letters, 3 (18). pp. 2671-2675. ISSN 1948-7185. doi:10.1021/jz301000m.

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Physisorption in porous materials is a promising approach for meeting H_2 storage requirements for the transportation industry, because it is both fully reversible and fast at mild conditions. However, most current candidates lead to H_2 binding energies that are too weak (leading to volumetric capacity at 298 K of <10 g/L compared to the DOE 2015 Target of 40 g/L). Using accurate quantum mechanical (QM) methods, we studied the H_2 binding energy to 48 compounds based on various metalated analogues of five common linkers for covalent organic frameworks (COFs). Considering the first transition row metals (Sc though Cu) plus Pd and Pt, we find that the new COF-301-PdCl_2 reaches 60 g total H_2/L at 100 bar, which is 1.5 times the DOE 2015 target of 40 g/L and close to the ultimate (2050) target of 70 g/L. The best current materials, MOF-200 and MOF-177, are predicted to store 7.6 g/L (0.54 wt % excess) and 9.6 g/L (0.87 wt % excess), respectively, at 298 K and 100 bar compared with 60 g/L (4.2 wt % excess) for COF-301-PdCl_2.

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2012 American Chemical Society. Received: July 20, 2012. Accepted: August 13, 2012. Published: August 13, 2012. The work was supported by the U.S. DOE (DE-FG36- 08GO18141). We thank Robert Nielsen for helpful discussions. J.L.M.-C. acknowledges the Roberto Rocca Fellowship for support. The project was planned by J.L.M.-C. and W.A.G.; the calculations were carried out by J.M.L.C. The manuscript was written through contributions of all authors. All authors have given approval to the final version of the manuscript. The authors declare no competing financial interest.
Funding AgencyGrant Number
Department of Energy (DOE)DE-FG36-08GO18141
Roberto Rocca FellowshipUNSPECIFIED
Subject Keywords:Hydrogen storage; COF; metalation; quantum mechanics; multiscale; sorption isotherm; transition metals; Grand Canonical Monte Carlo; MP2; force field
Issue or Number:18
Record Number:CaltechAUTHORS:20121106-083917061
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Official Citation:A Covalent Organic Framework that Exceeds the DOE 2015 Volumetric Target for H2 Uptake at 298 K Jose L. Mendoza-Cortes, William A. Goddard, III, Hiroyasu Furukawa, and Omar M. Yaghi The Journal of Physical Chemistry Letters20123 (18), 2671-2675
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:35292
Deposited By: Tony Diaz
Deposited On:12 Nov 2012 19:24
Last Modified:09 Nov 2021 23:14

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