Adsorption of CuSO4 on Anatase TiO2 (101) Surface: A DFT Study

The rapid growth of industrial activities has increased environmental pollution, and solar-driven heterogeneous photocatalysis using TiO2 has emerged as a promising solution. However, its wide band gap limits its efficiency, prompting research into various optimization strategies. One of these approaches is surface functionalization. Thus, this study investigates the adsorption of CuSO4 on the anatase TiO2 (101) surface using density functional theory calculations. The adsorption process induced a magnetic moment of 0.97 µB and a slight reduction in overall bandwidth. A preferential adsorption geometry pattern with an energy of −4.31 eV was identified. Charge transfer analysis revealed a net transfer from the TiO2 surface to the CuSO4 molecule, with increased net atomic charges for atoms involved in new chemical bond formation, indicating a chemisorption process. These electronic structure modifications are expected to influence the electronic and catalytic properties of the material. The findings provide insights into the CuSO4 adsorption mechanism on an anatase TiO2 (101) surface and its impact on the properties of the material, contributing to a deeper understanding of this system.