Group 8B transition metal-doped (5,5) boron nitride nanotubes for NH3 storage and sensing: a theoretical investigation

摘要

The adsorptions of ammonia (NH3) molecule on armchair (5,5) boron nitride nanotube (BNNT) with and without the doping of group 8B metals (TM), i.e., Fe, Ru, Os, Co, Rh, Ir, Ni, Pd, or Pt were investigated using the density functional theory calculation at the B3LYP/LanL2DZ theoretical level. The adsorption energies confirm that the NH3 adsorption ability of the BNNT is improved by TM atom doping in which Pt-BNNT displays the highest adsorption ability. The electronic properties such as energy gaps and density of states of TM-BNNTs are significantly modified after NH3 adsorptions. Therefore, the TM-BNNTs can be applied for storage and sensing of NH3 molecule.