DFT Study of PH3 Physisorption and Chemisorptions on Boron Nitride Nanotubes

Abstract

The adsorption of PH₃ molecules on the NiB,N-doped(4,4) and (5,5) BNNT_S surfaces has been investigated using density functional theory (DFT). The adsorption energies, geometric and electronic structures of the adsorbed systems were studied to judge the possible application of NiB,N-doped BNNT_S in PH₃ monitoring systems. Our calculated results showed that NiB,N-doped BNNT_S had much higher adsorption energy and shorter binding distances than pure BNNT_S owning to chemisorptions of the PH₃ molecule. The obtained density of states (DOS) and frontier orbitals demonstrated that the orbital hybridization was obvious between the PH₃ molecule and Ni_B,N-doped BNNT_S. However, due to weak physisorption according to the total electron density maps, there was no evidence for hybridization between PH₃ molecule and pure BNNTS. It was shown that after doping of Ni atom, the primary symmetry of BNNT_S decreased which enhanced the chemical activity of BNNT_S towards PH₃ molecules. According to the obtained results, we highlight the high potential application of Ni_B,N-doped BNNT_S in the design and fabrication of PH₃ sensing devices.