Abstract
In this present study, we have theoretically scrutinized the interaction mechanism of Metronidazole drug on the surface of graphene, boron carbide and boron nitride nanosheets in gas and aqueous phase applying density functional theory with B3LYP/6-31G method to sort a path for minimizing the adverse effects of this drug on the human and animal body. The maximum adsorption energy (A.E) value is −44.50 kj/mol which indicates the adsorption of all complexes is physisorption type and our complexes benefit from the short recovery time. Weak electrostatic nature of the interaction is also revealed by the QTAIM study. The reduction of E g for the adsorption of ML on BN sheet is the highest (up to 55%) indicating the highest sensitivity while the sensitivity trend is σ (BN) > σ (GNS) > σ (BC3). The UV–Vis spectra investigation also validates this sensitivity trend. The dipole moment and A.E data in case of the solvent effect upon the complexes claim the favourable adsorption process in aqueous medium. Consequently, this comparative study reveals the ability of BN nanosheet to sense ML drug is higher than that of GNS and BC3, which will help to protect human and wildlife from the side effect of this drug. Adsorption and desorption process of metronidazole drug with nanosheets. • The sensitivity of BN nanosheet towards metronidazole (ML) drug is highest due to the reduction of HOMO-LUMO gap up to 55%. • The energetic parameters show the spontaneous, exothermic physisorption of ML on the surface of GNS, BC3 and BN nanosheets. • The changes of adsorption energy and dipole moment in water media specify the good adsorption of ML in the human body. • The adsorbent (nanosheets) and adsorbate (ML) acts as donor and acceptor respectively. • The reactivity of the nanosheets increases due to the adsorption of ML drug molecule.
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