The generalized gradient approximation (GGA) function based on density functional theory is adopted to investigate the optimized geometrical structure, electron structure and hydrogen storage performance of Sc modified porous graphene (PG). It is found that the carbon ring center is the most stable adsorbed position for a single Sc atom on PG, and the maximum number of adsorbed H₂ molecules is ...

We theoretically demonstrated that by the impregnation of Li-decorated IRMOF-10 with Li-coated C(60), the hydrogen storage capacity is improved to be 6.3 wt% and 42 g L(-1) at 100 bar and 243 K. Both the gravimetric and volumetric hydrogen uptakes reach the 2015 DOE target at near ambient conditions.

Metal hydrides (MHx) provide a promising solution for the requirement to store large amounts of hydrogen in a future hydrogen-based energy system. This requires the design of alloys which allow for a very high H/M ratio. Transition metal hydrides typically have a maximum H/M ratio of 2 and higher ratios can only be obtained in alloys based on rare-earth elements. In this study we demonstrate, f...

The results of recent investigation of fullerene–fullerene hydride system as a potential high capacity hydrogen storage option are presented. Theoretically, C60 fullerenes can reversibly store up to 7.7 wt.% hydrogen by forming fullerene hydride C60Hx. However, high temperature and pressure are currently required to enable hydrogen exchange in this system. For example, direct hydrogenation of f...