10.1021/nl903068a.s001 Emmanouel Klontzas Emmanouel Klontzas Emmanuel Tylianakis Emmanuel Tylianakis George E. Froudakis George E. Froudakis Designing 3D COFs with Enhanced Hydrogen Storage Capacity American Chemical Society 2010 ctn network canonical Monte Carlo simulations Designing 3 D COFs hydrogen storage materials 77 K wt Enhanced Hydrogen Storage CapacityHydrogen storage properties multiscale techniques optimized structures storage capacities gravimetric uptake room temperature 2010-02-10 00:00:00 Journal contribution https://acs.figshare.com/articles/journal_contribution/Designing_3D_COFs_with_Enhanced_Hydrogen_Storage_Capacity/2793133 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.