Selective adsorption and dissociation of NO, NO, and NO molecules on Si-doped haeckelite boron nitride nanotube: an investigation for sensitive molecular sensors and catalysts.

The current study describes the investigation of the adsorption NO, NO, and NO on haeckelite boron nitride nanotube doped with Si (Si-doped haeck-BNNT) by means of density functional theory calculation (DFT). The obtained results confirmed the energetic stability of the optimized geometries and revealed that the adsorption of the gas molecules with the nanotube sidewall is a spontaneous process. The calculated work function of Si-doped haeck-BNNT in the presence of gas molecules is greater than that of a bare Si-doped haeck-BNNT sheet.