The markedly enhanced photocatalytic activity of C-dots/WO₃ is ascribed to the effective separation and transfer of photo-excited charges.

Proposed mechanism of the synergistic effect of SPR and inner electric field in the Au/WO₃.

The exposed surfaces of the SiC substrate have a great influence on the epitaxial graphene growth and morphology and thus influence the properties of graphene-based microelectronic devices. In this work, the surface structures of the SiC substrate were determined by first principle theoretical calculations. Calculated surface energies suggested that the SiC step structure, forming on the H₂ etching procedure, would be reconstructed and self-ordering to expose the (1−106) facet. The inclined angle of 33.23° of the vicinal surface observed by Atomic Force Microscope (AFM) demonstrated the calculated results. The relationship between graphene growth and the surface Si–C bonding strength was revealed by calculating the formation energies of Si vacancies. Combined the calculated formation energies with Raman analysis, we concluded that the nucleation of graphene growth on the SiC substrate preferred to occur at step (1−106) surface rather than terrace (0001) surface. In addition, the single Si atom would facilitate the assembling of surface C atoms. The present theoretical and experimental work is helpful to optimize the technology of epitaxial graphene growth on the SiC substrate.

Hybrid functional calculations were implemented to elucidate the origin of the improved visible light photocatalytic activity of N-ZnGa₂O₄.

In this study, the microstructural evolution and mechanical properties of TiCuNiZr-based bulk metallic glass (BMGs) composites were systematically investigated in order to optimize both the strength and the ductility of BMGs. By tailoring the glass-forming compositions, TiCuNiZr-based BMG composites with different volume fractions of B2 (Ti,Zr)(Cu,Ni) crystals precipitating in the glassy matrix exhibit not only macroscopic ductility but also high strength as well as work-hardening, which is due to the formation of multiple shear bands and martensitic transformation during deformation. Optimized mechanical properties can be achieved when the crystalline volume fraction is at least higher than 44 vol. %, which is attributed to the sizeable difference between Young’s moduli of the B2 (Ti,Zr)(Cu,Ni) crystals and the glassy matrix, and the precipitation of Ti₂Cu intermetallic compounds at the B2 crystal boundaries. Our study provides a complementary understanding of how to tailor mechanical properties of TiCu-based BMG composites.

The local structures of U-Co melts have been studied by first-principle calculations. Two sub-peaks are observed in the first peaks of U-U pair distribution functions. The Voronoi polyhedral analyses also show two separate core-shell U-U distances. Therefore, the calculated results propose that U atoms will play dual roles, “chemical” and “topological”, in the local structures of U-Co melts. In addition, the chemical effect of U atoms will be strengthened when containing more U atoms. The interaction of Co and U atoms is slightly affected by the compositions. The Co-centered clusters are mostly prism-like or antiprism-like polyhedral, which can be predicted by the solute-solvent model. The distribution of the coordinated numbers of Co atoms is much narrower than that of U atoms, showing relatively stable Co-centered clusters. The chemical and topological roles of U atoms are intuitively observed in the electron density of U-Co melts, which presents both metallic and covalent bonding characteristics for U-U bonds. In the end, we conclude that the partial localization of U 5f-electron is responsible for the dual roles of U atoms. The present results provide a theoretical understanding of the origin of the local structures of U-Co melts.