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Hydrogen storage has become a challenge for many researchers in recent years because it is a clean, cheap, and non-pollutant molecule existing in nature. Hence, in this paper, we report the hydrogen storage capability of P, Ni/P, Pt/P and Pd/P-embedded heptazine graphitic carbon nitride (hgCN) systems utilising the first-principle simulations. The structures of transition metal-modified hgCN were relaxed and found the stable position of the metal elements over the hgCN. The results of simulations revealed that the H 2  molecules interacted feebly with the P-doped hgCN but were strongly adsorbed on the introduced active site of the metal atoms in the embedded hgCN with improved adsorption. The adsorption energy ( E ads) of H 2  molecules on the Pt/P-codoped hgCN ( E ads =  −2.749 eV) was much higher than many adsorbents such as graphene, graphane, graphyne, MoS 2 , B 4 N, boron carbide nanocage, etc. With adsorption of H 2  molecules over the modified hgCN, the optimised structures, charge density and conductivity of systems significantly modulated. Based on these results, it is concluded that these modified hgCN (especially Pt/P-codoped) are promising candidates in the field of hydrogen storage in comparison to all other considered adsorbents.

Ni/P, Pt/P and Pd/P-modified graphitic carbon nitride nanosheets for hydrogen storage application using a DFT investigation