Phenyl-Modified g−C3N4/TiO2 Hybrids: A Combined Computational and Experimental Investigation for Sustainable Photocatalysis

We combined atomistic simulations and experiments to assess the photocatalytic potential of the rutile phase of TiO2 combined with phenyl-modified carbon nitride (PhCN). Density Functional Tight Binding calculations are employed to investigate the electronic properties, band alignment, and adsorption behavior of TiO2/PhCN heterostructures. The results show a favorable adhesion and band alignment indicating strong potential for photocatalytic applications. XRD measurements, optical characterization, and photocatalytic degradation experiments provide insight on the beneficial integration of the organic and inorganic components, identifying the PhCN/rutile heterostructure as a promising green photocatalyst.