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oai:recercat.cat:2445/2286342026-04-01T18:49:27Zcom_2072_1057col_2072_478822col_2072_478917

2026-04-01T18:49:27Z urn:hdl:2445/228634 Adsorption of wastewater pollutants on amorphous TiO2: an atomistic simulation study von Einem, Maria Balzaretti, Filippo Romero, Manuela Colombi Ciacchi, Lucio Franzese, Giancarlo Köppen-Hannemann, Susan Aigües residuals Contaminants emergents en l'aigua Contaminants Avaluació del risc ambiental Diòxid de titani Sewage Emerging contaminants in water Pollutants Environmental risk assessment Titanium dioxide 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 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 reveal that the protonation state of pollutants significantly influences their contact with the TiO2 surface, with negatively charged species showing a higher affinity for the surface’s active sites, especially those containing carboxylate groups. The formation of hydrogen bond networks affects the stability of these contacts positively, while the tendency of some pollutants to aggregate hinders surface contacts. Furthermore, we observe cations (Na+) to alter the surface-near environment in a typical electrical double-layer manner, as well as to participate in pollutant adsorption and aggregation. These findings 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 . 2026-04-01T18:49:27Z 2026-04-01T18:49:27Z 2026-03-31T12:07:23Z 2026-03-31T12:07:23Z 2026-02-23 2026-03-31T12:07:23Z info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion https://hdl.handle.net/2445/228634 Reproducció del document publicat a: https://doi.org/10.1039/d5ma01085c Materials Advances, 2026, vol. 7, p. 2017-2038 https://doi.org/10.1039/d5ma01085c cc-by (c) M. von Einem et al., 2026 http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess Royal Society of Chemistry