| Summary: | In response to the vital requirement for renewable energy alternatives, this research delves into the complex interactions between ruthenium (Ru<sub>3</sub>) clusters and rutile titanium dioxide (TiO<sub>2</sub>) (110) interfaces, with the aim of enhancing photocatalytic water splitting processes to produce environmentally friendly hydrogen. As the world shifts away from traditional fossil fuels, this study utilizes the density functional theory (DFT) and the HSE06 hybrid functional to thoroughly assess the geometric and electronic properties of Ru<sub>3</sub> clusters on rutile TiO<sub>2</sub> (110) surfaces. Given TiO<sub>2</sub>’s renown role as a photocatalyst and its limitations in visible light absorption, this research investigates the potential of metals like Ru to serve as additional catalysts. The results indicate that the triangular Ru<sub>3</sub> cluster exhibits exceptional stability and charge transfer effectiveness when loaded on rutile TiO<sub>2</sub> (110). Under ideal adsorption scenarios, the cluster undergoes oxidation, leading to subsequent changes in the electronic configuration of TiO<sub>2</sub>. Further exploration into TiO<sub>2</sub> surfaces with defects shows that Ru<sub>3</sub> clusters influence the creation of oxygen vacancies, resulting in a greater stabilization of TiO<sub>2</sub> and an increase in the energy required for creating oxygen vacancies. Moreover, the attachment of the Ru<sub>3</sub> cluster and the creation of oxygen vacancies lead to the emergence of polaronic and hybrid states centered on specific titanium atoms. These states are vital for enhancing the photocatalytic performance of the material within the visible light spectrum. This DFT study provides essential insights into the role of Ru<sub>3</sub> clusters as potential supplementary catalysts in TiO<sub>2</sub>-based photocatalytic systems, setting the stage for practical experiments and the development of highly efficient photocatalysts for sustainable hydrogen generation. The observed effects on electronic structures and oxygen vacancy generation underscore the intricate relationship between Ru<sub>3</sub> clusters and TiO<sub>2</sub> interfaces, offering a valuable direction for future research in the pursuit of clean and sustainable energy solutions.
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