A Caltech Library Service

Covalent Organic Frameworks as Exceptional Hydrogen Storage Materials

Han, Sang Soo and Furukawa, Hiroyasu and Yaghi, Omar M. and Goddard, William A., III (2008) Covalent Organic Frameworks as Exceptional Hydrogen Storage Materials. Journal of the American Chemical Society, 130 (35). pp. 11580-11581. ISSN 0002-7863. doi:10.1021/ja803247y.

[img] PDF (Tables of the H_2 adsorption (total and excess) isotherms for COFs at 77 K and H_2 adsorption sites in COF-108 at 77 K) - Supplemental Material
See Usage Policy.


Use this Persistent URL to link to this item:


We report the H_2 uptake properties of six covalent organic frameworks (COFs) from first-principles-based grand canonical Monte-Carlo simulations. The predicted H_2 adsorption isotherm is in excellent agreement with the only available experimental result (3.3 vs 3.4 wt % at 50 bar and 77 K for COF-5), also reported here, validating the predictions. We predict that COF-105 and COF-108 lead to a reversible excess H_2 uptake of 10.0 wt % at 77 K, making them the best known storage materials for molecular hydrogen at 77 K. We predict that the total H_2 uptake for COF-108 is 18.9 wt % at 77 K. COF-102 shows the best volumetric performance, storing 40.4 g/L of H_2 at 77 K. These results indicate that the COF systems are most promising candidates for practical hydrogen storage.

Item Type:Article
Related URLs:
URLURL TypeDescription Information
Han, Sang Soo0000-0002-7925-8105
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2008 American Chemical Society. Received May 1, 2008. Publication Date (Web): August 7, 2008. Partial support was provided by DOE (DE-FG01-04ER0420 to W.A.G., DE-FG02-06ER15813 to O.M.Y.). The computer facilities of the Materials and Process Simulation Center were supported by ONR-DURIP and ARO-DURIP.
Funding AgencyGrant Number
Department of Energy (DOE)DE-FG01-04ER0420
Department of Energy (DOE)DE-FG02-06ER15813
Office of Naval Research (ONR)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Issue or Number:35
Record Number:CaltechAUTHORS:20161014-160236210
Persistent URL:
Official Citation:Covalent Organic Frameworks as Exceptional Hydrogen Storage Materials Sang Soo Han, Hiroyasu Furukawa, Omar M. Yaghi, and William A. Goddard, III Journal of the American Chemical Society 2008 130 (35), 11580-11581 DOI: 10.1021/ja803247y
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:71122
Deposited By: George Porter
Deposited On:17 Oct 2016 17:42
Last Modified:11 Nov 2021 04:39

Repository Staff Only: item control page