Hydrogen Storage in Lithitim-Functionalized 3-D Covalent-Organic Framework Materials

To enhance the hydrogen storage ability of covalent-organic framework materials (COFs), we have Studied the insertion of lithium alkoxide groups in these materials. First-principles calculations predicted the structure of the lithium alkoxide group in the material and its interaction with multiple hydrogen molecules. Grand Canonical Monte Carlo simulations have shown enhanced gravimetric and volumetric hydrogen uptake both at 77 and 300 K and pressures up to 100 bar for the new materials Lithium alkoxide COF reached 22 wt % and 51 g/L at 77 K and 100 bar, while at room temperature overpasses the Department of Energy target for gravimetric uptake (6 wt %).