Vacancy defect in boron nitride nanotube improves CO2 uptake from the gaseous mixture.

Boron Nitride Nanotubes (BNNTs), 1-D nanomaterials, having extraordinary mechanical properties, are similar to carbon nanotubes. The structure of BNNT consists of alternative boron and nitrogen atoms, arranged in hexagonal lattice. In the current study, we have investigated the defected boron nitride nanotube (defBNNT) capability to capture CO 2 from a mixture of greenhouse gases such as CH 4 , CO 2 , CO, and H 2. The deep understanding of analytes@defBNNT complexation is acquired by interaction energies, quantum theory of atoms in molecules (QTAIM), noncovalent interaction (NCI), natural bond orbital (NBO), and frontier molecular orbital (FMO) analysis etc. It is evident from the results of interaction energies that all the analytes are physiosorbed over the defBNNT. The observed interaction energies are in the range of −2.09 to −6.43 kcal/mol. All the topological parameters, in QTAIM analysis, show that analyte@defBNNT complexes are stabilized through non-covalent interactions, particularly van der Waal's interactions. Results obtained from NCI analysis are strongly corroborated with the QTAIM analysis. The case of CO@defBNNT gives the highest charge transfer (0.031 e−), in natural bond orbital (NBO) analysis. Overall, there is a transfer of charge from analyte to the surface. Through electron density difference (EDD) analysis, the results of NBO charge transfer are also confirmed. We firmly believe that these findings could help experimentalists to design a well-suited surface for CO 2 capture using defective boron nitride nanotubes (defBNNTs). [Display omitted] • The highest interaction energy value is observed for CO 2 analyte (−6.43 kcal/mol). • QTAIM analysis reveals that analyte@defBNNT complexes are stabilized mainly through van der Waal's interactions. • defBNNT can act as a promising candidate for selective capture of CO 2. [ABSTRACT FROM AUTHOR]