Adsorption of proteinogenic amino acid on Al‐ and C‐doped boron nitride nanotube (BNNT)

Abstract

AbstractEfficient determination of proteinogenic amino acid is of great relevance, and evaluating the intrinsic interaction of this amino acid of interest with nanotubes play a crucial role in adsorption and sensing mechanism, and in determining proteinogenic amino acid measurement index. As such, the study apparently sought to examine the adsorption of the proteinogenic amino acid (proline) on the bare surfaces of carbon boron nitride, boron nitride, and boron nitride doped with the aluminum element nanotubes. In accordant with the geometric optimization, different dispersion models: PBE0, ωB97XD, M06‐2X, and B3LYP‐D3(GD3BJ) were used; note that the latter is used only in wave function analysis studies. Studies show that the strongest adsorption belongs to boron nitride nanotubes doped with aluminum (BNAldopNT), with similar and more negative adsorption energy of ‐0.719, ‐1.393, ‐1.001, and ‐1.098eV respectively for the various benchmarked functionals utilized in the study. Then the highest energy and adsorption strength was obtained for the boron nitride nanotube (BNNT), and at the end is the carbon boron nitride nanotube (i.e. BNAldopNT > BNNT > BC2NNT). As such, in tandem with the energetic analysis carried out suggests that BNAldopNT might be a potent and preferred candidate for the adsorption of the proteinogenic amino acid (proline molecule)among other studied nanotubes, with respect to their respective adsorption energy values