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

ABSTRACT: 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 promi

SUBMITTER: Dettori R 

PROVIDER: S-EPMC12114864 | biostudies-literature | 2025 May

REPOSITORIES: biostudies-literature