Wastewater processing is a complex task with numerous compounds to consider. Therefore better removal treatments for small organic pollutants need to be developed. TiO2 is a promising candidate to clean wastewater photocatalytically, but the atomistic mechanisms behind this process are not fully understood. This project focuses on the influence of environmental conditions that lead to degradation: A representative pollutant selection is simulated at the water-surface-interface with force field and ab initio methods, revealing important effects of the system's properties on the degradation process.

Maria von Einem is a PhD student at the Hybrid Materials Interfaces group (HMI) of the Bremen Center for Computational Materials Science (BCCMS), University of Bremen. Coming from biomimetics (B.Sc.) and space engineering (M.Sc.), her interests are sustainable solutions for environmental problems. Her research work of her doctoral thesis is about wastewater cleaning applications of small pollutant molecules on TiO2 surfaces and how the environmental conditions influence this process. The findings can help to design new devices for wastewater treatment on earth and on long-duration missions in space likewise.