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

Abstract

In order to improve the transport, electronics and storage of graphene properties layers, we have constructed compact structures with graphene sheets, adsorption of H2 molecules on GeC3 shows good results. A high binding energy up to 0.3628 eV with 3.3024 Å 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 (Vc) capacities up to 7.25 wt% and 98.41 g/dm3 as a new 2D material for hydrogen storage. The hydrogenation/dehydrogenation (desorption) temperature is expected to be 224.25 K. The desorption temperatures of H2 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.