Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A density functional theory study

The density functional theory (DFT) framework was used to investigate the intermolecular interactions between cyanogen chloride (CNCl) pollutant gas molecule with pristine boron nitride nanotubes (BNNT), Al-doped boron nitride nanotubes (BNAlNT), and carbon boron nitride nanotubes (BC2NNT). The geometric structures of the resulting systems have been optimized using different methods, including B3LYP-D3(GD3BJ)/6-311G(d), ωB97XD/6-311G(d), and M06-2X/6-311G(d). The computed adsorption energies suggest that the studied nanotubes can enhance adsorption of CNCl, and thus promote its detection when employed as sensing materials. Wave function analysis has been implemented to study the type of intermolecular interactions at ωB97XD/6-311G(d,p) level of theory. Natural bond orbital (NBO) analysis has been used to study the charge transfer and bond order. Quantum theory of atoms in molecules (QTAIM) analysis has also been used to determine the type of interactions between the target gas and the nanotubes. To investigate the weak intermolecular interactions we also carried out non-covalent interaction analysis (NCI). The results also indicate that the CNCl-nanotube systems are created through physisorption as they are dominated by non-covalent interactions. The predicted adsorption energies increase as follows: BNAlNT: −1.175 eV > BC2NNT: −0.281 eV > BNNT: −0.256 eV; this shows that the aluminum-doped boron nitride nanotube is the best option from promoting adsorption of the target gas among them. The HOMO–LUMO energy gaps were as follows: BNNT: 7.090, BNAlNT: 9.193, and BC2NNT: 7.027 eV at B3LYP-D3/6-311G(d) level of theory.