Chloral Hydrate Adsorption on the Surface of Pristine and Al-doped Boron Nitride Nanoclusters: A Comprehensive and Comparative Theoretical Study

This study investigated the potential of pristine and Al-doped BN nanoclusters (B12N12, AlB11N12) as adsorbents and sensing materials for the removal and detection of Chloral hydrate (CH) using density functional theory computations. The calculated values of adsorption energies, ΔGad, ΔHad, and Kth revealed that CH interaction with B12N12 is experimentally impossible, endothermic, and non-spontaneous. However, the CH adsorption on the AlB11N12 is exothermic, spontaneous, and experimentally feasible. The influence of solvent was also considered, and the results indicated that the presence of water does not significantly affect the interactions. Furthermore, the Natural Bond Orbital (NBO) computations showed that no chemical bond has formed between the adsorbate and adsorbent, indicating that the interactions between CH and both nanoclusters are due to physisorption. Moreover, frontier molecular orbital calculations indicated that while the bandgap of B12N12 remains largely unchanged during the CH adsorption process, the bandgap of AlB11N12 increases by 132.693% from 4.270 eV to 9.936 eV. In conclusion, the theoretical findings suggest that the Al-doped nanocluster, AlB11N12, has the potential to be an excellent adsorbent and sensor for the removal and detection of Chloral hydrate. This study provides valuable insights into the use of nanoclusters in environmental and analytical applications, highlighting the potential for developing efficient materials for CH removal and detection. Further experimental validation of these theoretical findings could pave the way for the practical application of Al-doped boron nitride nanoclusters in addressing environmental and analytical challenges associated with Chloral hydrate.