Adsorption Properties and Disposal Efficiency of Cefuroxime Pollutant Using Metal-Bridged DL-lactide-co-Glycolide-Graphene Biopolymer: A DFT Approach

This study employed a density functional theory (DFT) approach to study the detection and adsorption of cefuroxime on metal-doped graphene decorated with biodegradable polymers using the DFT/ꞷB97XD/6–311 + G (2d, 2p) theory. The geometry optimization analysis demonstrated that the modified surfaces (Co@GP, Fe@GP, and Ni@GP, DLL_Co@GP, DLL_Fe@GP, and DLL_Ni@GP, and GCL_Co@GP, GCL_Fe@GP, and GCL_Ni@GP) interacted with cefuroxime (CFX), and the variation in the respective bond length was small, showing the possibility of the surfaces adsorbing the pollutant and retaining the original structural orientation. A decrease in the energy gap is observed for Co@GP and Fe@GP, whereas that of Ni@GP significantly increased from 3.64 to 4.40 eV. The adsorption of the studied drug molecules on the lactide-decorated systems results in an increase in the Eg of DLL_Fe@GP and DLL_Ni@GP from 4.31 to 4.37 eV and from 2.63 to 4.42 eV, respectively. A slight decrease from 4.20 to 4.17 eV is reported for DLL_Co@GP. Moreover, the glycolide decoration produced a decrease in Eg for GCL_Co@GP from 5.55 to 3.94 eV and a negligible difference of 0.02 eV for GCL_Fe@GP from 4.95 to 4.93 eV, while an increase from 4.51 to 4.69 eV was obtained for GCL_Ni@GP. The adsorption energy analysis revealed that the adsorption strength decreased in the order GCL_Ni@GP (− 16.60 eV) > DLL_Co@GP (− 4.90 eV) > Co@GP (− 4.62 eV) > DLL_Ni@GP (− 2.18 eV), and these materials could effectively adsorb pollutants, whereas Fe@GP, Ni@GP, DLL_Fe@GP, GCL_Co@GP, and GCL_Fe@GP exhibited physisorption.