The usage of different forms of ferrate (VI) ion for amoxicillin and ciprofloxacin removal: density functional theory based modelling of redox decomposition

BACKGROUND: Decomposition of amoxicillin (AMX) and ciprofloxacin (CIP) in aqueous suspensions by two forms of ferrate (VI) were investigated. The effect of the initial concentration of antibiotics, pH, and ferrate (VI) dosage were examined. Model calculations were made by the Density Functional Theory (DFT) method (RB3LYP) taking into account the environmental parameters. LanL2DZ and 6-311G(++)(d, p) were taken as basic functions for the calculations. This was followed by analysis of two redox decomposition mechanisms of the ferrate ion, with the O-2 molecule formation and electron density distribution, and the reaction mechanism of superoxide particle formation, which participates in the AMX and CIP oxidation process.