Unraveling the influence of defects on Sulfonamide adsorption onto Blue-phosphorene nanotube using density functional theory.

ABSTRACT: Sulfonamide antibiotics are commonly used in human therapy. Consequently, pharmaceutical residues may seep into the surface and groundwater, contaminating the aquatic environment. Adsorption is the most widely used method for removing these contaminants from water bodies. This study investigates the efficiency of (14, 14) armchair and (14, 0) zigzag blue phosphorene-based nanotubes (BPNT) as adsorbents of three popular toxic antibiotics, Sulfanilamide (SAM), Sulfadimethoxine (SMX), and Sulfadiazine (SDZ), from water bodies. All calculations are performed using density functional theory. Analyzed molecules are weakly adsorbed on the pristine BPNTs with an adsorption energy of about -0.312, -0.285, and -0.377 eV. Further, electronic properties of the antibiotics-adsorbed BPNTs are investigat

SUBMITTER: Vergara JM 

PROVIDER: S-EPMC11932492 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature