Hydrogen storage and sensing ability of group 8B transition metal-doped B12N12 nanocages: a DFT investigation

Density functional theory calculations have been performed to investigate nH(2) (n = 1-4) molecules adsorbed on the pristine and group 8B transition metal (TM = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, and Pt) doping on B or N site of boron nitride nanocage (B12N12). The structural stability, adsorption ability, and electronic property of before and after different numbers of H-2 molecule adsorption on the pristine and the TM-doped B12N12 nanocages have been investigated. The calculated results point out that all TM atoms display strong binding with B12N12 nanocage in which the Os atom displays the strongest interaction with B12N12. In addition, the pristioptimized geometrical structure of the pristinene B12N12 has a weak interaction with the H-2 molecules. For hydrogen molecules adsorbed on TM-doped B12N12 nanocages, the hydrogen molecules can be strongly adsorb on the TM-doped B12N12 with appreciable adsorption energy, in which the OsB11N12 displays the strongest interaction with the hydrogen molecules. Accordingly, the hydrogen adsorption abilities of B12N12 can be significantly improved through TM doping. Electronic properties of the pristine B12N12 are significantly changed after TM-doping, especially the energy gap of the B12N12 is dramatically decreased. Moreover, electronic properties of the TM-doped B12N12 nanocages are noticeably changed after adsorptions compared with the pristine B12N12. Therefore, the TM-doped B12N12 can be used for hydrogen storage and sensing applications of B12N12 nanomaterials.

Automated summary

Density functional theory calculations were used to study the adsorption of nH(2) (n = 1-4) molecules on pristine and group 8B transition metal-doped boron nitride nanocages (B12N12). The results showed that TM atoms had strong binding with B12N12, with Os displaying the strongest interaction. Furthermore, hydrogen molecules can be strongly adsorbed on TM-doped B12N12, particularly OsB11N12. The electronic properties of both pristine and TM-doped B12N12 were significantly changed, indicating potential applications in hydrogen storage and sensing.