Hydrogen storage and sensing ability of group 8B transition metal−doped B 12 N 12 nanocages: A DFT investigation

Density functional theory calculations have been performed to investigate n H 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 (B 12 N 12 ). 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 B 12 N 12 nanocages have been investigated. The calculated results point out that all TM atoms display strong binding with B 12 N 12 nanocage in which the Os atom displays the strongest interaction with B 12 N 12 . In addition, the pristine B 12 N 12 has a weak interaction with the H 2 molecules. For hydrogen molecules adsorbed on TM − doped B 12 N 12 nanocages, the hydrogen molecules can be strongly adsorption on the TM − doped B 12 N 12 with appreciable adsorption energy, in which the OsB 11 N 12 displays the strongest interaction with the hydrogen molecules. Accordingly, the hydrogen adsorption abilities of B 12 N 12 can be significantly improved through TM doping. Electronic properties of the pristine B 12 N 12 are significantly changed after TM − doping, especially the energy gap of the B 12 N 12 is dramatically decreased. Moreover, electronic properties of the TM − doped B 12 N 12 nanocages are noticeably changed after adsorptions compared with the pristine B 12 N 12 . Therefore, the TM − doped B 12 N 12 can be used for hydrogen storage and sensing applications of B 12 N 12 nanomaterials.