Molecular interaction of oxytetracycline and sulfapyridine on blue phosphorene nanotubes: A first-principles insight

The efficiency of (10,10) arm-chair based blue phosphorene nanotube (blue-PNT) to identify and remove the two popular toxic antibiotics - oxytetracycline (OC) and sulfapyridine (SP) from the water bodies are inspected by incorporating the DFT method. The geometrical firmness of the fundamental blue-PNT is verified from the cohesive energy of -4.417 eV/atom. Further, the electronic properties of the fundamental and antibiotics-adsorbed blue-PNT are investigated and the desirable electron-level modifications of the blue-PNT upon the target antibiotics interaction at three distinguished positions are observed. Besides, the estimated surface assimilation properties of the antibiotics-interacted blue-PNT like the prominent Bader charge transfer, significant adsorption energy, and average band gap variations proclaims the supreme efficiency of blue-PNT to act as a novel base to remove the harmful antibiotics - oxytetracycline and sulfapyridine from the water bodies. (C) 2021 Elsevier B.V. All rights reserved.