Alprazolam Adsorption on the Surface of Boron Nitride Nanocage (B12N12): A DFT Investigation

In this study, the detection of alprazolam by boron nitride nanocage has been investigated by infra-red (IR), natural bond orbital (NBO), and frontier molecular orbital (FMO) computations. The calculated values of adsorption energy, Gibbs free energy changes and thermodynamic equilibrium constants showed alprazolam interaction with B12N12 is spontaneous, irreversible and experimentally possible. The calculated values of specific heat capacity (CV) and adsorption enthalpy changes demonstrated alprazolam adsorption is exothermic and the thermal conductivity of B12N12 improved significantly during the interaction process and BN nanocage can be used for fabrication of new thermal sensors for determination of alprazolam. The computed DOS spectrums showed the bandgap of B12N12 has decreased sharply from 14.864 to 5.233 eV and BN nanocage is a suitable sensing material for construction of novel electrochemical sensors to alprazolam detection.

Automated summary

The study found that boron nitride nanocage can be used for detecting alprazolam, with the interaction being spontaneous, irreversible, and experimentally possible. The adsorption of alprazolam is exothermic, and the interaction with B12N12 can significantly improve thermal conductivity, suitable for manufacturing new thermal sensors.