DFT Studies on the Sulfamethoxazole Interactions with C8B6N6 Nanocluster

The research carried out an inquiry into the efficiency of C8B6N6 nanoclusters as both an adsorbent and a sensor for the elimination and identification of sulfamethoxazole (SMZ) using density functional theory computations. The results of the study showed that the interaction between SMZ and C8B6N6 is not only possible but also releases heat and occurs naturally, indicating the potential of C8B6N6 as a very effective adsorbent for eliminating SMZ. Additionally, the study explored the impact of water as the solvent and different temperatures on the thermodynamic parameters, ultimately revealing that these factors did not have a significant effect on the connections. Moreover, the analysis of Frontier Molecular Orbital (FMO) uncovered significant alterations in the bandgap of C8B6N6, from 8.101 (eV) to 4.875 (eV) (-40.933%) during the adsorption process, hinting at its likelihood to be a helpful electrocatalytic modifier for the electrochemical detection of SMZ. The study also thoroughly examined several other FMO parameters. In conclusion, this investigation offers valuable insights into the promising capabilities of C8B6N6 as a highly effective adsorbent and sensor for the elimination and detection of SMZ.