DFT investigation of CO and NO adsorption on Mn-doped haeckelite boron nitride nanotubes (Mn-DHBNNs): Implications for nanotube-based sensor development

The B3LYP/6-311 + G* level of theory was used to study the structural and electronic features stemming from the gaseous CO and NO adsorption on Mn B -doped and Mn N -doped (4,4) (BN) 48 nanotubes. The change in the band gap, which is important for generating appropriate electronic noise and sensing the presence of the Mn dopant, was calculated to be 48.36 and 52.29 eV for Mn B -doped and Mn N -doped structures, respectively. The exothermic nature of the adsorption process of the CO and NO molecules on the optimized nanostructures is evident. The higher adsorption energy indicates that the CO and NO molecules, through the C- and N-active sites, exert strong chemical bonds with the Mn-doped (4,4) (BN) 48 structure. The adsorption of CO through the C–active site and NO via both N- and O–active sites is classified as chemisorption; however, the adsorption of CO through the O–active site is classified as physisorption. The Mn N -doped (4,4) (BN) 48 structure exhibits remarkable modification following NO molecule adsorption. The most negative value of adsorption energy ( E ads. ) suggests that NO adsorption results in the most stable complex: Mn N -doped (4,4) (BN) 48 /NO , and thus, it can be concluded that Mn N -doped (4,4) (BN) 48 can serve as an NO gas sensor and has the potential to advance research aimed at creating novel nanotube-based sensors.