Peroxymonosulfate-based photocatalytic oxidation of tetracycline by Fe2(MoO4)3/Cd0.5Ni0.5S heterostructure; DFT simulation

Fabrication of a sustainable superhydrophobic surface of Ag-NPs@SA on copper alloy for corrosion resistance, photocatalysis, and simulated distribution of Ag atoms

“…There were asymmetric HUMO and LUMO for Ag/ Ag + in the aqueous state, Ag/Ag + in the organic phase, and Ag-NPs@St-complex, whereby red and green-colored distribution indicate the negative and positive phase of the FMOs wave function. 64 For a complex molecule, HOMO is located on the Ag/Ag + liquid phase portion with huge density separation, while LUMO is located on the organic phase, which reflects the strengthens and rigidity from the silver atoms to a substrate. The Ag@St-complex represents in the solid phase, the absorption wavelength (λ max ), E sol of a carrier, HOMO-LUMO energies, and the Ag-NPs, as displayed in Fig.…”

“…Most of the industrial liquid wastes produced by modern chemical factories, textile dying, and paper printing are harmful and usually produced at higher temperatures. 36 Various carcinogenic aromatic hydrocarbons, phenol, amides, ethylene glycol, glycerol, and organic dyes, mainly methylene blue, nitrophenol, rhodamine-B, and Eriochrome black, have significant effects on the atmosphere and water reservoirs. Photoactive materials organized by micro/nanoscale of metals/ nonmetals with hierarchical structures could used to photodegrade the pollutants.…”