Regresar

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

Abstract:

The rapid growth of industrial activities has increased environmental pollution, and solar-driven heterogeneous photocatalysis using TiO<inf>2</inf> 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 CuSO<inf>4</inf> on the anatase TiO<inf>2</inf> (101) surface using density functional theory calculations. The adsorption process induced a magnetic moment of 0.97 µ<inf>B</inf> 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 TiO<inf>2</inf> surface to the CuSO<inf>4</inf> 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 CuSO<inf>4</inf> adsorption mechanism on an anatase TiO<inf>2</inf> (101) surface and its impact on the properties of the material, contributing to a deeper understanding of this system.