Dataset Information

Influence of Ag Clusters on the Electronic Structures of β-Ga₂O₃ Photocatalyst Surfaces.

ABSTRACT: In order to understand the photocatalytic carbon dioxide reduction over Ag-loaded β-Ga₂O₃ photocatalysts, first principles calculations based on density functional theory were performed on the surface model of a Ag cluster-adsorbed β-Ga₂O₃ system. The stable adsorption structures of Ag _n (n = 1 to 4) clusters on the β-Ga₂O₃ (100) surface were determined. In the electronic structure analysis, the valence states of all Ag clusters mixed with the top of the O 2p valence band of Ga₂O₃, leading the Fermi level of Ag _n /β-Ga₂O₃ to shift to the bottom of the conduction band. It was also revealed that the unoccupied states of Ag _n clusters overlapped with the Ga unoccupied states, and occupied electronic states of Ag clusters were formed in the band gap. These calculation results corresponded to the experimental ones obtained in our previous study, i.e., small Ag clusters had strong interaction with the Ga₂O₃ surface, enhancing the electron transfer between the Ag clusters and the Ga₂O₃ surface. That is, excited electrons toward Ag _n clusters or the perimeter of Ag-Ga₂O₃ should be the important key to promote photocatalytic CO₂ reduction.

SUBMITTER: Yamamoto M

PROVIDER: S-EPMC8675022 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature

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Publications

Influence of Ag Clusters on the Electronic Structures of β-Ga2O3 Photocatalyst Surfaces.

Yamamoto Muneaki M Kuwabara Akihide A Yoshida Tomoko T

ACS omega 20211203 49

In order to understand the photocatalytic carbon dioxide reduction over Ag-loaded β-Ga2O3 photocatalysts, first principles calculations based on density functional theory were performed on the surface model of a Ag cluster-adsorbed β-Ga2O3 system. The stable adsorption structures of Ag n (n = 1 to 4) clusters on the β-Ga2O3 (100) surface were determined. In the electronic structure analysis, the valence st ...[more]

PMID: 34926918

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Project description:BackgroundMany reports have also shown that the silver nanoparticles can effectively increase the anticancer drug activity and intensely enhance the drug curative effect. The adsorption of 6MP on nanomaterials has received a lot of attentions because of the drug coordination to its chemotherapeutic activity. The geometrical structures, chemical bonds, molecular orbital properties as well as density of states for the configurations were analyzed to deeply understand the interactions between the 6MP and Ag8 clusters for high effect anticancer drug production.ResultsIn this work, the density functional theory B3LYP has been used to investigate the structures and properties of the configurations between 6-mercaptopurine (6MP) and Ag8 clusters using 6-311++G** level as well as an effective pseudo potential LANL2DZ. The geometries of ten configurations were optimized with full freedom. The geometrical structures, chemical bonds, molecular orbital properties as well as density of states for partial configurations were analyzed based on the density functional calculations. Polarizable continuum solvent model (PCM) in self-consistent reaction field (SCRF) were used for the aqueous calculations. The influences of temperature and pressure on the stability of the predominant configurations in the gas phase were further considered using standard statistical thermodynamic methods from 50 to 500 K and at 1 bar or 100 bar.ConclusionThe result shows that there are ten stable configurations in the gas phase and there is a strong chemical bond between a Ag and S atom in the most stable configuration. The analysis of density of states also shows that the Ag-S chemical bond in the most stable configuration has been formed. Moreover, the results show that the temperature and the pressure will significantly influence the stability of the configurations in the gas phase. Additionally, when the solvent effect was considered, we found that there are only seven stable configurations and the solvent have different effect on various configurations.

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.

Dataset Information

Influence of Ag Clusters on the Electronic Structures of β-Ga₂O₃ Photocatalyst Surfaces.

Publications

Influence of Ag Clusters on the Electronic Structures of β-Ga<sub>2</sub>O<sub>3</sub> Photocatalyst Surfaces.

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