In this research, the focus was on two 2D allotropes of boron nitride (BN), specifically Haeck-BN and Twin-BN. They exhibit unique structural and electronic characteristics, making them suitable for sensing applications. High surface area materials offer numerous affinity sites for heavy metal ions and toxic molecules. Using density functional theory (DFT), the adsorption mechanisms of various contaminants in gas (solvent) phase on both pristine and doped Haeck-BN and Twin-BN were investigated. Pronounced adsorption of arsenic (As) and lead (Pb) was observed on pristine Twin-BN sheets, with adsorption energies of −2.83 eV (−2.86 eV) and −2.03 eV (−2.39 eV), respectively. Haeck-BN showed weaker interactions, with adsorption energies of −1.48 eV (−1.55 eV) for As and −0.64 eV (−0.92 eV) for Pb. Significant adsorption of specific amino acids, integral components of bacterial cell walls, was noted on both pristine and silver-modified sheets. The electronic properties showed significant shifts upon molecular adsorption, confirming their sensitivity towards foreign contaminants. The high adsorption energies of amino acids suggest potential applications in efficient bacterial inactivation for water purification. While real-world scenarios pose challenges, the calculations provide valuable insights for potential use of these nanosheets in advanced water purification membrane technology.
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