Uncovering Metal-Decorated TiO2 Photocatalysts for Ciprofloxacin Degradation—A Combined Experimental and DFT Study

Abstract

Optimization of the efficiency of the photocatalytic degradation of organic and pharmaceutical pollutants represents a matter of fundamental and practical interest. The present experimental and DFT study deals with evaluation of OH radical binding energy as a simple computational descriptor of the catalytic activity of d-metal-decorated TiO2 photocatalysts for the photodegradation of the widely used antibiotic ciprofloxacin. Five d-metals commonly used in catalytic materials (Zr, Pt, Pd, Fe, and Cu) were deposited on the TiO2 surface, and the obtained photocatalysts were characterized experimentally (XRPD, ICP-OES, and SEM) and theoretically (DFT). Attention was also paid to the mechanistic insights and degradation byproducts (based on UV-Vis spectrometry and LC/MS analysis) in order to obtain systematic insight into their structure/performance relationships and confirm the proposed model of the degradation process based on OH radical reactivity.