Lithium-Doped Metal-Organic Frameworks for Reversible H_2 Storage at Ambient Temperature
- Creators
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Han, Sang Soo
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Goddard, William A., III
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.
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.Attached Files
Supplemental Material - ja072599+si20070529_070553.pdf
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Additional details
- Eprint ID
- 76850
- DOI
- 10.1021/ja072599+
- Resolver ID
- CaltechAUTHORS:20170424-111101195
- Office of Naval Research (ONR)
- Army Research Office (ARO)
- Department of Energy (DOE)
- NSF
- NIH
- Allozyne
- Boehringer-Ingelheim
- Chevron
- Dow-Corning
- Intel
- Nissan
- Pfizer
- DuPont
- Created
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2017-04-24Created from EPrint's datestamp field
- Updated
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2021-11-15Created from EPrint's last_modified field