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High H2 Storage of Hexagonal Metal−Organic Frameworks from First-Principles-Based Grand Canonical Monte Carlo Simulations

Han, Sang Soo and Goddard, William A., III (2008) High H2 Storage of Hexagonal Metal−Organic Frameworks from First-Principles-Based Grand Canonical Monte Carlo Simulations. Journal of Physical Chemistry C, 112 (35). pp. 13431-13436. ISSN 1932-7447. doi:10.1021/jp800832b.

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Stimulated by the recent report by Yaghi and co-workers of hexagonal metal−organic frameworks (MOF) exhibiting reversible binding of up to 7.5 wt % at 77 K and 70 bar for MOF-177 (called here IRMOF-2-24), we have predicted additional trigonal organic linkers, including IRMOF-2-60, which we calculate to bind 9.7 wt % H2 storage at 77 K and 70 bar, the highest known value for 77 K. These calculations are based on grand canonical Monte Carlo (GCMC) simulations using force fields that match accurate quantum mechanical calculations on the binding of H2 to prototypical systems. These calculations were validated by comparison to the experimental loading curve for IRMOF-2-24 at 77K. We then used the theory to predict the effect of doping Li into the hexagonal MOFs, which leads to substantial H2 density even at ambient temperatures. For example, IRMOF-2-96-Li leads to 6.0 wt % H2 storage at 273 K and 100 bar, the first material to attain the 2010 DOE target.

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Goddard, William A., III0000-0003-0097-5716
Additional Information:Copyright © 2008 American Chemical Society. Received: January 28, 2008; Revised Manuscript Received: May 1, 2008. Web Release Date: August 13, 2008. We thank Prof. Omar M. Yaghi (UCLA) for many helpful discussions. We thank DOE (DE-FG01-04ER04-20) for partial support. The facilities of the Materials and Process Simulation Center were supported by ONR-DURIP and ARO-DURIP. Additional support of the MSC was provided by MURI-ARO, MURI-ONR, DOE (ASC, FETL), NSF (NIRT), NIH, Boehringer-Ingelheim, Chevron, Dow-Corning, Intel, Pfizer, and Allozyne.
Funding AgencyGrant Number
Department of EnergyDE-FG01-04ER04-20
Office of Naval ResearchUNSPECIFIED
Army Research OfficeUNSPECIFIED
National Science FoundationUNSPECIFIED
National Institutes of HealthUNSPECIFIED
Issue or Number:35
Record Number:CaltechAUTHORS:HANjpcc08
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ID Code:11757
Deposited By: Archive Administrator
Deposited On:23 Sep 2008 06:39
Last Modified:08 Nov 2021 22:02

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