Covalent organic frameworks as exceptional hydrogen storage materials
Covalent organic frameworks as exceptional hydrogen storage materials
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DOI：
10.1021/ja803247y
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发表时间：
2008-09-03
影响因子：
15
通讯作者：
Goddard, William A., III
中科院分区：
文献类型：
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作者：
Han, Sang Soo;Furukawa, Hiroyasu;Goddard, William A., III
我们报告的H-2吸收性能的共价有机框架（COFs）的第一性原理为基础的巨正则蒙特-卡罗模拟。预测的H-2吸附等温线与唯一可用的实验结果（3.3 vs; 3.4重量%，在50巴和77 K的COF-5），也在这里报道，验证了预测。我们预测COF-105和COF-108在77 K下导致10.0 wt %的可逆过量H-2吸收，使它们成为77 K下分子氢的最佳已知存储材料。我们预测COF-108在77 K时的总H-2吸收量为18.9 wt %。COF-102的容量性能最好，在77 K时的储氢量为40.4g/L。这些结果表明，COF系统是最有前途的候选人，为实际的储氢。
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.