期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 130, 期 35, 页码 11580-+出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja803247y
关键词
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资金
- DOE [DEFG01-04ER0420, FG02-06ER15813]
- ONR-DURIP
- ARO-DURIP
We report the H-2 uptake properties of six covalent organic frameworks (COFs) from first-principles-based grand canonical Monte-Carlo simulations. The predicted H-2 adsorption isotherm is in excellent agreement with the only available experimental result (3.3 vs; 3.4 wt % at 50 bar and 77 K for COF-5), also reported here, validating the predictions. We predict that COF-105 and COF-108 lead to a reversible excess H-2 uptake of 10.0 wt % at 77 K, making them the best known storage materials for molecular hydrogen at 77 K. We predict that the total H-2 uptake for COF-108 is 18.9 wt % at 77 K. COF-102 shows the best volumetric performance, storing 40.4 g/L of H-2 at 77 K. These results indicate that the COF systems are most promising candidates for practical hydrogen storage.
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