In light of the urgent need for renewable energy alternatives, this study investigates the intricate interactions between ruthenium (Ru3) clusters and anatase titanium dioxide (TiO2) (101) surface

In light of the urgent need for renewable energy alternatives, this study investigates the intricate interactions between ruthenium (Ru3) clusters and anatase titanium dioxide (TiO2) (101) surfaces, targeting to improve catalytic water splitting for the production of environmentally sustainable hydrogen and CO2 reduction. As the global energy transition moves away from fossil fuels, this research employs density functional theory (DFT) to comprehensively study the structural and electronic properties of Ru3 clusters adsorbed on anatase TiO2 (101). While TiO2 is a wellestablished semiconductor, its limited efficiency in the visible light range necessitates the exploration of metal clusters, such as Ru, to serve as auxiliary catalysts. The expected results will reveal that triangular Ru3 clusters may exhibit remarkable stability and effective charge transfer when adsorbed onto rutile TiO2 (110). Under optimal adsorption conditions, the Ru3 clusters may oxidize, significantly altering the electronic configuration of the TiO2 surface. Further exploration of defective TiO2 surfaces may indicate that Ru3 clusters contribute to the formation of oxygen vacancies, boosting the stability of TiO2 and raising the energy barrier for vacancy formation. Additionally, the Ru3 clusterinduced oxygen vacancies could result in the formation of polaronic and hybrid states localized on specific titanium atoms, which are crucial for improving the material's catalytic performance in the visible light spectrum. This DFTbased study will provide crucial insights into the role of Ru3 clusters as potential cocatalysts in TiO2based photocatalytic systems, paving the way for experimental validation and the development of highly efficient photocatalysts for sustainable hydrogen production and CO2 reduction. The observed modifications in electronic structure and oxygen vacancy generation emphasize the complex interplay between Ru3 clusters and TiO2 interfaces, offering a promising avenue for advancing clean energy technologies.