Amoxicillin Adsorption on the Surface of Single-Walled Boron Nitride Nanotube: A Comprehensive Computational Study

In this research, the performance of single-walled boron nitride nanotube (SWBNNT) as an adsorbent and sensor for the removal and detection of amoxicillin (AMX) was investigated through density functional theory simulations. The calculated adsorption energies, and thermodynamic parameters including ΔG_ad, ΔH_ad, and K_th showed the Interaction of AMX with SWBNNT is experimentally possible, spontaneous, exothermic, and reversible. The influence of temperature and solvent on the thermodynamic parameters was also investigated and the results showed the adsorption process is more favourable in lower temperatures and the solvent does not affect the interactions tangibly. The natural bond orbital (NBO) computations revealed the interaction nature between AMX and SWBNNT is a physisorption. Besides the frontier molecular orbital (FMO) analysis demonstrated the bandgap of SWBNNT declined about 83.34% from 9.96 to 1.36 eV during the adsorption of AMX. Therefore, this nanostructure can be applied as a good electrocatalytic sensing material for the electrochemical detection of AMX.