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Electronic Structures of Clusters of Hydrogen Vacancies on Graphene.

ABSTRACT: Hydrogen vacancies in graphane are products of incomplete hydrogenation of graphene. The missing H atoms can alter the electronic structure of graphane and therefore tune the electronic, magnetic, and optical properties of the composite. We systematically studied a variety of well-separated clusters of hydrogen vacancies in graphane, including the geometrical shapes of triangles, parallelograms, hexagons, and rectangles, by first-principles density functional calculation. The results indicate that energy levels caused by the missing H are generated in the broad band gap of pure graphane. All triangular clusters of H vacancies are magnetic, the larger the triangle the higher the magnetic moment. The defect levels introduced by the missing H in triangular and parallelogram clusters are spin-polarized and can find application in optical transition. Parallelograms and open-ended rectangles are antiferromagnetic and can be used for nanoscale registration of digital information.

SUBMITTER: Wu BR

PROVIDER: S-EPMC4606795 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:In response to the vital requirement for renewable energy alternatives, this research delves into the complex interactions between ruthenium (Ru3) clusters and rutile titanium dioxide (TiO2) (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 Ru3 clusters on rutile TiO2 (110) surfaces. Given TiO2'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 Ru3 cluster exhibits exceptional stability and charge transfer effectiveness when loaded on rutile TiO2 (110). Under ideal adsorption scenarios, the cluster undergoes oxidation, leading to subsequent changes in the electronic configuration of TiO2. Further exploration into TiO2 surfaces with defects shows that Ru3 clusters influence the creation of oxygen vacancies, resulting in a greater stabilization of TiO2 and an increase in the energy required for creating oxygen vacancies. Moreover, the attachment of the Ru3 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 Ru3 clusters as potential supplementary catalysts in TiO2-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 Ru3 clusters and TiO2 interfaces, offering a valuable direction for future research in the pursuit of clean and sustainable energy solutions.

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Electronic Structures of Clusters of Hydrogen Vacancies on Graphene.

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