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

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 (DFTB) calculations predict favorable adhesion properties and type-II band alignment, crucial for efficient charge separation between PhCN and rutile TiO₂ surfaces. These theoretical predictions are validated experimentally: structural (XRD and Raman) and optical characterizations confirm the successful formation of a PhCN/rutile hybrid and indicate beneficial electronic interactions. Importantly, photocatalytic tests under visible light reveal significant degradation activity, confirming that the computationally predicted synergistic effects render the PhCN/rutile system a promising, potentially greener alternative to traditional anatase-based photocatalysts.