XH3 (X=P or N) Adsorption on Pristine, Pt-Doped and Vacancy-Defective (8,8) Boron Nitride Nanotubes: DFT Calculations

Abstract

Abstract The adsorption energies (E ad), interaction distances, changes of geometric and electronic structures of XH3 (X=P or N) gas molecule adsorption on pristine, platinum (Pt) doped and vacancy-defected single-walled (8,8) boron nitride nanotubes (BNNTs) have been calculated using the density functional theory (DFT). The effect of the Pt doping on B and N sites (PtB,N-doped) and the B and N vacancy defects (VB,N-defected BNNT) on the sensing behavior of pristine (8,8) BNNTs toward PH3 and NH3 gases have been examined. According to the obtained results, PH3 and NH3 molecules were more likely to be absorbed on the PtB,N-doped and VN-defected BNNT with relatively higher E ad compared with the pristine and VB-defected BNNTs. Therefore the order of the obtained E ad were PtB-doped BNNT/NH3>PtB-doped BNNT/PH3>PtN-doped BNNT/NH3>PtN-doped BNNT/PH3 for the PtB,N-doped BNNTs, and VN-defected BNNT/NH3>VN-defected BNNT/PH3>VB-defected BNNT/NH3>VB-defected BNNT/PH3 for the VB , N-defected BNNTs systems. The partial density of states (PDOS) of the adsorption systems indicated the strong interaction between the adsorbed PH3 and NH3 molecules and the substrates, i.e. PtB,N-doped BNNT and VN-defected BNNT. Therefore, it can concluded that the PtB,N-doped and VN-defected BNNTs have potential applicability in the gas-sensing detection of PH3 and NH3 with good sensitivity.