We determine the saturation storage density for hydrogen on several metal-organic framework (MOF) and covalent-organic framework (COF) materials by spillover. We use density functional theory on periodic frameworks to achieve reliable and accurate predictions for these materials. We find that one hydrogen can be stored at each C atom of the linker, and an additional H for each CO2 group. For IRMOF-1 and IRMOF-8, we find reasonable agreement with the experimental results. For other materials, such as COF-1 and MOF-177, we find that the experiments could be dramatically improved. We also predict the gravimetric and volumetric storage densities for several new materials, including IRMOF-9, IRMOF-993, MIL-101, PCN-14, COF-1, and COF-5, which appear very promising. We find gravimetric storage densities up to 5.5 wt % and volumetric storage densities up to 44 g/L.
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机译：我们通过溢出确定了氢在几种金属有机骨架（MOF）和共价有机骨架（COF）材料上的饱和存储密度。我们在周期性框架上使用密度泛函理论来获得对这些材料的可靠且准确的预测。我们发现一个氢可以存储在连接子的每个C原子上，每个CO2基团可以存储一个额外的H。对于IRMOF-1和IRMOF-8，我们发现与实验结果合理吻合。对于其他材料，例如COF-1和MOF-177，我们发现实验可以大大改善。我们还预测了几种新材料的重量和体积存储密度，包括IRMOF-9，IRMOF-993，MIL-101，PCN-14，COF-1和COF-5，它们看起来非常有前途。我们发现重量存储密度最高为5.5 wt％，体积存储密度最高为44 g / L。
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