Adsorption of carbon monoxide on boroxol-ring-doped zigzag boron nitride nanotube: Electronic study via DFT

Previous works have already demonstrated that reactivity and sensitivity of boron nitride nanotubes (BNNTs) toward gas molecules can be modified by impurity. In this work, three nitrogen atoms of BNNT are replaced with oxygen to study the adsorption of CO molecule through the surface of boroxol ring with different adsorption patterns, including side-on and end-on. All calculations have been done using the DFT-B3LYP/6-31G (*) level of theory, and their electronic energies are corrected by gCP and D3 correction terms. The calculated binding energies are large, which indicates that CO molecule undergoes chemical adsorption. NBO results showed that the charge transfer occurs from the tube to the gas molecule, which can slightly change the electronic properties of the tube. Density of state (DOS) and partial DOS (PDOS) analysis revealed that adsorption of CO molecule on the boroxol ring position is covalent in nature. The Laplacian of electron density, Lagrangian kinetic energy density, Hamiltonian kinetic energy density, and potential energy density at bond critical points between the tube and CO indicate that the interaction between the tube and CO molecule is covalent in nature. Topological analysis of the electron localization function shows that electrons in the new formed bonds are approximately localized, meaning that the nature of the adsorption process is chemical covalent.