Nitrazepam Detection and Adsorptive Removal by BN Nanocluster (B12N12): DFT Simulations
نویسندگان
1 Department of Chemistry, Payame Noor University, Tehran, Iran
2 Department of Chemistry, Payame Noor University, Tehran, Iran
3 Centre for Research Impact and Outcome, Chitkara University Institute of Engineering and Technology, Chitkara University, Rajpura, Punjab, India
4 Department of Chemistry, Payame Noor University, Tehran, Iran
5 Faculty of Natural Sciences and Agriculture, Department of Chemistry, Nakhchivan State University, Nakhchivan, Azerbaijan
doi
10.22034/nmrj.2025.02.008چکیده
This study investigated the potential of the boron nitride nanocluster (B12N12) as an effective adsorbent and sensor for the removal and detection of the widely used benzodiazepine drug nitrazepam (NZ) using density functional theory (DFT) calculations. The interaction between NZ and B12N12 was analyzed in various orientations, revealing that the nanocluster exhibits a stronger affinity for the nitro functional group of NZ. The calculated negative values of adsorption energy, Gibbs free energy changes, and enthalpy changes confirm that the interaction is experimentally feasible, exothermic, and occurs spontaneously. Further analysis assessed the effects of temperature and the presence of water as a solvent, showing that the adsorption process is more favorable at lower temperatures and remains viable in an aqueous environment. Additionally, the bandgap of B12N12, initially measured at 6.664 eV, was significantly reduced to 3.121 eV upon NZ adsorption, reflecting a notable percentage change in the bandgap (-53.167%) and a substantial improvement in electrical conductivity. These findings suggest that B12N12 is a highly suitable candidate for use as both an adsorbent and a sensor in applications involving the removal and detection of NZ.
