Theoretical investigation of nano-adsorbents for removing antibiotics oxacillin and ciprofloxacin: A semiempirical PM7 study

Abstract

The quantum chemical method is used throughout the process to calculate the changes in adsorption energy, structure and atomic charge, so as to understand the adsorption mechanism and to find suitable nano-adsorbents. The results show that covalent organic framework (COF) has higher electron acceptability than β-cyclodextrin (BCD), so it has a higher adsorption energy. Regardless of COF or BCD, after adding acidic medium and catalyst, both of them have higher adsorption energy, since the cation bridge plays a crucial role in the stabilization of nanosystems. Among them, the COF-Al3+ system showed the best removal efficiency.