Sharif Digital Repository

A series of thiophene-based donor-acceptor-donor (D-A-D) oligomer substituted metalloporphyrins (MPors) with different 3d central metal-ions (M = Co, Ni, Cu, and Zn) were systematically investigated to screen efficient hybrid photocatalysts for CO2 reduction based on density functional theory (DFT) and time-dependent DFT simulations. Compared with base MPors, the newly designed hybrid photocatalysts have a lower bandgap energy, stronger and broader absorption spectra, and enhanced intermolecular charge transfer, exciton lifetime, and light-harvesting efficiency. Then, the introduction of D-A-D electron donor (ED) groups into the meso-positions of MPors is a promising method for the... 

In this study, organic contaminant degradation was intensified by increasing the oxidative capacity of the reaction system through simultaneous photocatalysis and heterogeneous persulfate activation. Fe nanoparticles were served as a multifunctional modifier to enhance the photoactivity of graphitic carbon nitride (CN), by tuning optical properties as well as persulfate (PS) activation rate, by introducing a new activation pathway. The synthesized photocatalysts were characterized by X-ray diffraction (XRD), Fourier transformed infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), transmission electron microscopy (TEM), UV-visible...