期刊
MOLECULAR SIMULATION
卷 39, 期 12, 页码 968-974出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2013.784760
关键词
metal organic framework; hydrogen storage; lithium doping; fullerene impregnation
资金
- NUST [2011ZDJH05]
- NSF of China [10974096, 11174150]
- Jiangsu Province Science Foundation for Youths [BK2012394]
- Specialised Research Fund for the Doctoral Programme of Higher Education of China [20113219110032]
Using the grand canonical ensemble Monte Carlo method, two similar metal organic frameworks (isoreticular MOFs [IRMOF]-12 and -14) and their modified structures by doping lithium (Li) atoms above the organic units and/or impregnating with fullerenes in their cavities have been employed to investigate the capacities of H-2 storage. Our simulations show that the H-2 uptakes of Li-C-60@Li-IRMOF-12 and Li-C-60@Li-IRMOF-14 achieve the U.S. Department of Energy targets before 2017 both in gravimetric density and in volumetric density at 243K and 100bar. Combining the results of IRMOF-10-based structures, we further study the relationships between the H-2 uptakes and the physical properties of the materials to identify the influence factors on the H-2 storage at room temperature.
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