C7N6 monolayer as high capacity and reversible hydrogen storage media: A DFT study

Searching advanced materials with high capacity and efficient reversibility for hydrogen storage is a key issue for the development of hydrogen energy. In this work, we studied systematically the hydrogen storage properties of the pure C₇N₆ monolayer using density functional theory methods. Our results demonstrate that H₂ molecules are spontaneously adsorbed on the C₇N₆ monolayer with the average adsorption energy in the range of 0.187–0.202 eV. The interactions between H₂ molecules and C₇N₆ monolayer are of electrostatic nature. The gravimetric and volumetric hydrogen storage capacities of the C₇N₆ monolayer are found to be 11.1 wt% and 169 g/L, respectively. High hardness and low electrophilicity provides the stabilities of H₂–C₇N₆ systems. The hydrogenation/dehydrogenation (desorption) temperature is predicted to be 239 K. The desorption temperatures and desorption capacity of H₂ under practical conditions further reveal that the C₇N₆ monolayer could operate as reversible hydrogen storage media. Our results thus indicate that the C₇N₆ monolayer is a promising material with efficient, reversible, and high capacity for H₂ storage under realistic conditions.