In conclusion, the model demonstrated a comparable Gibbs free energy and overpotential, indicating its potential for efficient catalytic performance. The electron density analysis revealed significant and effective charge redistribution, further supporting the enhanced reactivity of the system. Additionally, the Fukui indices confirmed that the model exhibits a stable and ideal electronic profile, capable of minimizing electron recombination, which is crucial for maintaining high catalytic efficiency over extended periods. The presence of multiple optical absorption peaks and a favorable HOMO-LUMO gap underscores the material's suitability for photocatalytic applications, where effective charge separation and light absorption are key to promoting efficient photocatalysis.