Ag doped SnO nanostructure and immobilized on hyperbranched polypyrrole for visible light sensitized photocatalytic, antibacterial agent and microbial detection process.

Ag doped SnO Nanostructure and immobilized on hyperbranched polypyrrole is investigated in this project. The product was synthesized by the hydrothermal synthesis method. The surface and structural characteristics of the product was studied by different instrumental analysis.

Do HOMO-LUMO Energy Levels and Band Gaps Provide Sufficient Understanding of Dye-Sensitizer Activity Trends for Water Purification?

A dye-sensitized solar cell assembly can be used to harvest solar energy, while suitable dye sensitizers can be used to purify water. Here, we characterized the activity trends of four dye sensitizers, namely, PORPC-1, PORPC-2, PORPC-3, and PORPC-4, for water purification applications using density functional theory (DFT) with the Perdew-Burke-Ernzerhof (PBE), B3LYP, and PBE0 functionals, ΔSCF, time-dependent DFT (TD-DFT), and quasiparticle Green's function () methods. The energy levels of the highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) were calculated using gas-phase and aqueous-phase methods in order to understand charge-injection abilities and the dye regeneration processes.

Investigating Polaron Formation in Anatase and Brookite TiO by Density Functional Theory with Hybrid-Functional and DFT + Methods.

Anatase and brookite are robust materials with enhanced photocatalytic properties. In this study, we used density functional theory (DFT) with a hybrid functional and the Hubbard on-site potential methods to determine electron- and hole-polaron geometries for anatase and brookite and their energetics. Localized electron and hole polarons were predicted not to form in anatase using DFT with hybrid functionals.