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.