The increasing presence of polluting chemicals in man-made wastewater poses significant environmental and health risks. Advanced oxidation processes, particularly those involving photocatalytic materials like titanium dioxide (TiO2), offer a promising solution for degrading these pollutants. This study, in which Prof. G. Franzese (Statistical Physics of Bio-Nano Complex Matter) participated, employs force field molecular dynamics simulations to investigate the interactions between pollutants, the TiO2 surface, water and ions, aiming to elucidate their role in the adsorption process. The results revealed in this work, provide insights into the adsorption features triggering the initial pollutant degradation on amorphous TiO2, which could enhance the design of more efficient wastewater treatment technologies.
Adsorption of wastewater pollutants on amorphous TiO2: an atomistic simulation study. von Einem M.; Balzaretti F.; Romero M.; Dononelli W.; Colombi Ciacchi L.; Franzese G.; Köppen-Hannemann S. Mater. Adv., 2026,7, 2017-2038.
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