期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 1, 期 6, 页码 978-981出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz900475b
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资金
- NSF of China [20776005, 20736002]
- National Basic Research Program of China [2007CB209706]
- Beijing Novel Program [2006B17]
- Ministry of Education of China [NCET-06-0095]
We have used the multiscale simulation method to evaluate the hydrogen storage performance of a recently designed new class of porous materials, PAF-30X (X = 1-4), with diamond-like structure. Our simulation results show that the hydrogen uptakes of PAFs mainly depend on their densities and free volumes. Among the four frameworks, PAF-304 and PAF-303 possess significantly higher gravimetric hydrogen uptakes than the recently reported covalent organic framework-102 (COF-102) and belong to the most promising candidates for hydrogen storage so far. In particular, at T = 298 K and 100 bar, the gravimetric hydrogen uptake of PAF-304 reaches 6.53 wt %, which is the highest among all of the present porous materials without modification.
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