Cyanide is a highly toxic substance present in wastewater from various industries. This study investigates the removal of cyanide species (CS) from aqueous solutions using the ZnTiO3/TiO2/H2O2/UVB system. ZnTiO3/TiO2 nanoparticles synthesized by the sol-gel method were characterized by powder X-ray diffractometry (XRD), scanning electron microscopy (SEM), and energy-dispersive X-ray spectroscopy (EDS). The adsorption capacity of nanoparticles was tested by varying the pH of the solution, adsorbent concentration, and contact time. The adsorption of CS on ZnTiO3 and TiO2 surfaces was verified by Density Functional Theory (DFT) calculations. Photocatalytic experiments were achieved under UVB irradiation (λ = 310 nm). The response surface methodology (RSM) was used to optimize the CS removal efficiency. The detoxification effect was evaluated by acute toxicity tests with brine shrimp. The theoretical results show that the adsorption of CS is energetically more favorable on the ZnTiO3 surface than on the TiO2 surface. The experimental results show that the system consisting of ZnTiO3/TiO2 (200 mg L-1), H2O2 (0.1%), and UVB light removes 99% of CS from aqueous solutions after 60 min and reduces the mortality of nauplii in 90% after 90 min. This system was reused in five consecutive cycles with a total loss of efficiency of 30%.
Keywords: DFT calculations; adsorption; cyanide; photocatalysis; toxicity.