Department of Chemistry, University of Crete, P.O. Box 2208, 71003 Heraklion, Crete, Greece.
Nano Lett. 2010 Feb 10;10(2):452-4. doi: 10.1021/nl903068a.
Hydrogen storage properties have been studied on newly designed three-dimensional covalent-organic framework (3D-COF). The design of these materials was based on the ctn network of the ultralow density COF-102. The structures were optimized by multiscale techniques and the optimized structures were checked for their storage capacities by grand canonical Monte Carlo simulations. Our simulations demonstrate that the gravimetric uptake of one of these new COFs can overpass the value of 25 wt % in 77 K and reach the Department of Energy's target of 6 wt % in room temperature, classifying them between the top hydrogen storage materials.
我们研究了新型三维共价有机骨架（3D-COF）的储氢性能。这些材料的设计基于超低密度 COF-102 的 ctn 网络。通过多尺度技术对结构进行了优化，并通过巨正则蒙特卡罗模拟对优化结构的储氢容量进行了检查。我们的模拟表明，这些新型 COF 之一的重量吸氢量在 77 K 时可以超过 25wt%，并在室温下达到能源部 6wt%的目标，将它们归类为顶级储氢材料。
