Hydrogen Storage in Li-Doped 3D Covalent Organic Borosilicate Framework

We used the multiscale theoretical method [J. Phys. Chem. C, 2008, 112, 5598], which combines the first-principles calculation and grand canonical Monte Carlo simulation, to investigate the adsorption capacities of hydrogen on non-doped and Li-doped 3D covalent organic borosilicate frameworks(COBFs). Results show that the gravimetric and volumetric storage capacities of hydrogen in Li-doped COBF are 2.83 wt % and 15.80 g/L at 298 K and p=100 bar, showing the enhancement by 76% and 85% than those in non-doped COBF, respectively. It is suggested that to our best knowledge, Li-doped COBF is one of the most promising candidates for hydrogen storage so far.