Chemisorption of Sulfaguanidine and Sulfanilamide drugs on Bismuthene nanosheet based on first-principles studies

Abstract The sulfonamide pharmaceutical drugs, namely sulfanilamide (SN) and sulfaguanidine (SG) which are water pollutants have been considered in the study. Based on the density functional theory method, we studied the pollutants-removing ability of the Kagome type of Bismuthene nanosheet (Kagome-BiNS). The geometrical stability of the fundamental component designed is initially verified and the electronic particulars of the pristine and pollutants-interacted Kagome-BiNS, namely the electron difference density and energy band gap are computed and compared. Moreover, the band gap of Kagome-BiNS (0.269 eV) is observed to get reduced upon the chemisorption of the water pollutants. Furthermore, the adsorption particulars reckoned for the interaction of SG and SN at three different positions of the Kagome-BiNS, namely the striking adsorption energy, rational average band gap alteration, and positive Bader charge transfer proclaim the ability of Kagome-BiNS to eliminate sulfaguanidine and sulfanilamide from the aquatic environment.