https://science.sciencemag.org/content/sci/154/3754/1314.full.pdf

Molecular Orbital Theory for Organic Chemists

First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages

Graphene-based materials for metronidazole degradation: A comprehensive review.

Graphene-based materials for metronidazole degradation: A comprehensive review

Competitive adsorption of Cd(II), Pb(II) and Cu(II) ions from acid mine drainage with zero-valent iron/phosphoric titanium dioxide: XPS qualitative analyses and DFT quantitative calculations

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 Eg 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 behaviour of metronidazole drug molecule on the surface of hydrogenated graphene, boron nitride and boron carbide nanosheets in gaseous and aqueous medium: A comparative DFT and QTAIM insight

Inspired by the recently synthesized hexagonal boron nitride (h-BN) doped graphene, density functional theory (DFT) calculations were performed to evaluate the anodic properties of BN doped graphene (BN-G), graphene oxide (BN-GO) and reduced graphene oxide (BN-rGO) for Li/Na ion batteries (LIBs/NIBs). Our proposed materials show a semiconducting character with band gaps of 1.4, 0.67 and 0.45 eV for BN-G, BN-GO and BN-rGO, respectively. Among the three nanosheets, BN-rGO shows strong interaction behavior with Li/Na whereby the defected site exhibits high reactivity compared to the other adsorption sites. The adsorption energies are found to be about -4.72/-4.10 eV for Li/Na at the defected site, which are consecutively 3 and 2 times stronger than the adsorption energies of BN-G and BN-GO. It is predicted by partial density of states (PDOS) and band structure analysis that the nanosheets will exhibit metallic behavior through the adsorption process. Relatively low diffusion barriers are found to be about 0.47 and 0.22 eV when Li and Na moved from one adsorption site to another nearby adsorption site on BN-rGO. Among them, BN-rGO shows a high specific capacity, about 1583 and 1319 mA h g-1 for LIBs and NIBs. Therefore, the suitable adsorption energy with metallic behavior of the nanosheet combined with the high specific capacity confirm that BN-rGO is a promising anode candidate for Li/Na ion batteries.

Tuning the electrochemical behavior of graphene oxide and reduced graphene oxide via doping hexagonal BN for high capacity negative electrodes for Li and Na ion batteries.

Mohammad Sadiqur Rahman

Papers

Adsorption behaviour of metronidazole drug molecule on the surface of hydrogenated graphene, boron nitride and boron carbide nanosheets in gaseous and aqueous medium: A comparative DFT and QTAIM insight

Tuning the electrochemical behavior of graphene oxide and reduced graphene oxide via doping hexagonal BN for high capacity negative electrodes for Li and Na ion batteries.