In Silico Guided Design of Metal/Semiconductor Photocatalysts: A Case of Cu-Modified TiO 2 for Ciprofloxacin Degradation.

(1) Background: An increasing use of pharmaceutics imposes a need for the permanent development of efficient strategies, including the tailoring of highly specific new materials for their removal from the environment. Photocatalytic degradation has been the subject of increasing interest of the researchers in the field. (2) Methods: This paper is focused on the investigation of the possibility to deposit a thin metal layer on a TiO 2 surface and study its photocatalytic performance for the degradation of ciprofloxacin using a combination of theoretical and experimental methods. (3) Results: Based on the extensive DFT screening of 24 d-metals' adhesion on TiO 2 , Cu was selected for further work, due to the satisfactory expected stability and good availability. The (Cu)TiO 2 was successfully synthesized and characterized with XRD, SEM+EDS and UV-Vis spectrophotometry. The uniformly distributed copper on the TiO 2 surface corresponds to the binding on high-affinity oxygen-rich sites, as proposed with DFT calculations. The photocatalytic degradation rate of ciprofloxacin was improved by about a factor of 1.5 compared to the bare non-modified TiO 2 . (4) Conclusions: The observed result was ascribed to the ability of adsorbed Cu to impede the agglomeration of TiO 2 and increase the active catalytic area, and bandgap narrowing predicted with DFT calculations.