The efficacy of cerium Codoped–ZrO2–rGO in degrading eosin yellow dye under visible light: A combined DFT calculation and mechanism insight

Industrial dye effluents pollute water, affecting both human and aquatic life. Photocatalysis has recently become a promising green technology for tackling environmental and energy issues. This study aims to synthesize a visible–light active ZrO 2 photocatalyst through cerium (Ce)/reduced graphene oxide (rGO) co–doping to aid in the degradation of eosin yellow (EY) dye. The co–precipitation technique was used to synthesize the bare ZrO 2 and Ce–ZrO 2 –rGO nanocomposites with varying concentrations of Ce (0.3–1.0 %). A photocatalytic study on the degradation of EY was performed under simulated solar light on the various nanocomposites. According to ab initio molecular dynamics simulations, the nanocomposites are thermally stable. Additionally, an internal electric field can effectively limit the charge carrier’s recombination by promoting the catalytic activity and making it easier for photogenerated charge carriers to migrate at the nanocomposites interface, as demonstrated by the density of states, Bader charges, potential drop and charge density differences results. The 0.8 % Ce–ZrO 2 –rGO nanocomposite showed the highest photocatalytic degradation potential on EY, with the most efficient degradation (83 %) occurring within 210 min at a rate of 8.11 × 10 –3 min –1 . Overall, we observed that rGO and Ce synergistically tuned the band structure of ZrO 2 considerably for its photocatalytic performance in the visible light region. • Ce–ZrO 2 –rGO was successfully synthesized for eosin yellow dye degradation. • 0.8 % Ce–ZrO 2 –rGO nanocomposite showed the highest photodegradation. • The nanocomposites are stable as verified by AIMD and phonon dispersion simulations. • The internal electric field can effectively limit the charge carrier’s recombination.