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+. https://resolver.caltech.edu/CaltechAUTHORS:20170424-111101195
Use this Persistent URL to link to this item: https://resolver.caltech.edu/CaltechAUTHORS:20170424-111101195
Abstract
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.
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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. | ||||||||||||||||||||||||||||
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Issue or Number: | 27 | ||||||||||||||||||||||||||||
DOI: | 10.1021/ja072599+ | ||||||||||||||||||||||||||||
Record Number: | CaltechAUTHORS:20170424-111101195 | ||||||||||||||||||||||||||||
Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20170424-111101195 | ||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||
Collection: | CaltechAUTHORS | ||||||||||||||||||||||||||||
Deposited By: | Tony Diaz | ||||||||||||||||||||||||||||
Deposited On: | 24 Apr 2017 18:43 | ||||||||||||||||||||||||||||
Last Modified: | 15 Nov 2021 17:03 |
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