DFT Insights into Ru3 Clusters on Pristine and Defective Anatase TiO2 (101) Covering Structural Stability Electronic Modifications and Photocatalytic Implications

This study investigates the interaction of Ru3 clusters with pristine and defective anatase (101) TiO2 surfaces using density functional theory (DFT) to evaluate their structural stability, electronic modifications, and photocatalytic potential. The results show that Ru3 clusters strongly bind to both pristine and defective surfaces, with oxygen vacancies acting as anchoring sites that further stabilize the clusters. Electronic structure analysis reveals the formation of mid-gap states due to hybridization between Ru and Ti orbitals, extending visible light absorption. On defective surfaces, synergistic effects between Ru3 clusters and vacancy-induced states further enhance charge separation and reduce recombination. Band structure and wavefunction analyses confirm these findings, highlighting Ru3-decorated anatase TiO2 as a promising system for hydrogen evolution and CO2 reduction. The outcomes of this computational investigation provide valuable insights into the rational design of advanced photocatalysts for sustainable energy applications.