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Lithium-Doped Metal-Organic Frameworks for Reversible H_2 Storage at Ambient Temperature

Han, Sang Soo and Goddard, William A., III (2007) Lithium-Doped Metal-Organic Frameworks for Reversible H_2 Storage at Ambient Temperature. Journal of the American Chemical Society, 129 (27). pp. 8422-8423. ISSN 0002-7863. doi:10.1021/ja072599+.

[img] PDF (Detailed computational methods, H2 adsorption (total and excess) isotherms for Li-doped MOFs at 273 and 300 K, a plot of BET surface area versus Connolly surface area, and the distribution of H2 in the Li−MOF-C30 at 243 K and 100 bar) - Supplemental Material
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To maximize reversible H_2 storage near room temperature and modest pressures, we propose Li doping of the metal-organic framework (MOFs) structures developed by the Yaghi group at UCLA (constructed using octahedral Zn−O−C clusters with aromatic carbon ring linkers). We tested this design using grand canonical Monte Carlo simulations with first-principles derived force fields and predict that at −30 °C and 100 bar the Li−MOF-C30 leads gravimetric H_2 uptake of 6.0 wt %, reaching the 2010 Department of Energy target (6.0 wt % in the temperature ranges of −30 to 80 °C and pressures ≤100 bar). Thus this promising material for practical hydrogen storage is worthy of developing experimental procedures for synthesis and characterization.

Item Type:Article
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URLURL TypeDescription Information
Han, Sang Soo0000-0002-7925-8105
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2007 American Chemical Society. Received April 13, 2007. Publication Date (Web): June 15, 2007. 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, Allozyne, Boehringer-Ingelheim, Chevron, Dow-Corning, Intel, Nissan, and Pfizer. Partial funding was provided by DOE and Dupont.
Funding AgencyGrant Number
Office of Naval Research (ONR)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Department of Energy (DOE)UNSPECIFIED
Issue or Number:27
Record Number:CaltechAUTHORS:20170424-111101195
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Official Citation:Lithium-Doped Metal-Organic Frameworks for Reversible H2 Storage at Ambient Temperature Sang Soo Han and William A. Goddard III Journal of the American Chemical Society 2007 129 (27), 8422-8423 DOI: 10.1021/ja072599+
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:76850
Deposited By: Tony Diaz
Deposited On:24 Apr 2017 18:43
Last Modified:15 Nov 2021 17:03

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