Tinidazole Adsorption on the Surface of Pristine and Al-Doped Boron Nitride Nanocages: A Comprehensive Theoretical Study

DFT simulations were employed to scrutinize the performance B12N12 and AlB11N12 as adsorbents and sensing materials for the removal and detection of tinidazole. The calculated adsorption energies and thermodynamic parameters revealed that tinidazole interaction with both adsorbents are experimentally feasible, exothermic, and spontaneous. The calculated NBO results and thermodynamic constants indicated adsorption process for B12N12 was irreversible and chemisorption but the interactions nature for AlB11N12 was reversible and physisorption. The influence of temperature on the adsorption process was also evaluated and the results showed tinidazole interaction with both adsorbents is more favourable at lower temperatures. The density of states spectrums showed the bandgap of B12N12 declines from 14.908 to 10.280 eV in the tinidazole adsorption process but AlB11N12 experienced a sharper decline from 12.520 to 4.690 eV indicating the Al-doped adsorbent is an appropriate sensing material for the detection of tinidazole.