Boron‐ and nitrogen‐doped penta‐graphene as a promising material for hydrogen storage: A computational study

Summary We fulfill a comprehensive study based on density functional theory (DFT) computations to cast insight into the dissociation mechanism of hydrogen molecule on pristine, B‐, and N‐doped penta‐graphene. The doping effect has been also illustrated by varying the concentration of dopant from 4.2 at% (one doping atom in 24 host atoms) to 8.3 at% (two doping atoms in 24 host atoms) and by contemplating different doping sites. Our theoretical investigation shows that the adsorption energy of H2 molecule and H atom on the substrate can be substantially enhanced by incorporating boron or nitrogen into penta‐graphene sheet. The B‐ and N‐doped penta‐graphene can effectively decompose H2 molecule into two H atoms. Our results demonstrate that activation energies for H2 dissociation and H diffusion on the B‐ and N‐doped penta‐graphene are much smaller than the pristine penta‐graphene. Further investigation of increasing concentration dopants of the penta‐graphene sheet gives sufficiently low activation barrier for H2 dissociation process. This investigation reveals that the boron and nitrogen dopants can act as effective active site for H2 dissociation and storage. On the basis of density functional theory computations, we cast insight into the dissociation mechanism of hydrogen molecule on pristine, B‐, and N‐doped penta‐graphene. Calculation results show that the boron and nitrogen dopants can act as effective active site for H2 dissociation and storage.