Two-dimensional GeC3: a reversible, high-capacity hydrogen molecule storage material predicted by first-principles calculations.

In order to improve the transport, electronics and storage of graphene properties layers, we have constructed compact structures with graphene sheets, adsorption of H-2 molecules on GeC3 shows good results. A high binding energy up to 0.3628 eV with 3.3024 & ANGS; as equilibrium distance. A low activation energy allows the molecule to migrate on the surface so easily up to 0.0042 eV. The investigation revealed a high gravimetric (GC) and volumetric (V-c) capacities up to 7.25 wt% and 98.41 g/dm(3) as a new 2D material for hydrogen storage. The hydrogenation/dehydrogenation (desorption) temperature is expected to be 224.25 K. The desorption temperatures of H-2 molecules indicate that the monolayer GeC3 could function as a reversible hydrogen storage substrate. Therefore, the results reveal that the GeC3 monolayer is a prospective, efficient, reversible hydrogen storage substrate with high gravimetric capacity under feasible conditions.

Automated summary

By adsorbing H-2 molecules on GeC3, the monolayer of GeC3 shows good hydrogen storage performance with high binding energy and low activation energy, resulting in high gravimetric and volumetric capacities.