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Updated: May 25, 2026

Supercritical Nitrogen Processing for the Purification of Reactive Porous Materials
Published on: May 15, 2015
GCMC investigation into adamantane-based aromatic frameworks with diamond-like structure as high-capacity hydrogen
Xiao-Dong Li1, Hong Zhang, Yong-Jian Tang
1College of Physical Science and Technology, Sichuan University, Chengdu 610065, China.
Abstract:
A new class of 3D adamantane-based aromatic framework (AAF) with diamond-like structure was computationally designed with the aid of density functional theory (DFT) calculation and molecular mechanics (MM) methods. The hydrogen storage capacities of these AAFs were studied by the method of grand canonical Monte Carlo (GCMC) simulations. The calculated pore sizes of three AAFs reveal that AAF-1 and AAF-2 belong to microporous materials, while AAF-3 is a member of mesoporous materials. The GCMC results reveal that at 77 K and 100 bar, AAF-3 exhibits the highest gravimetric hydrogen uptake of 29.50 wt%, while AAF-1 shows the highest volumetric hydrogen uptake of 63.04 g L(-1). In particular, the gravimetric hydrogen uptake of AAF-3 reaches the Department of Energy's target of 6 wt% at room temperature. The extraordinary performances of these new AAFs in hydrogen storage have made them enter the list of top hydrogen storage materials up to now.
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