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

Dettori, Riccardo

First

Methodology

;Ghourichay, Sahar Aghapour

Second

Member of the Collaboration Group

;Porcu, Stefania

Member of the Collaboration Group

;Melis, Claudio

Conceptualization

;Colombo, Luciano

Penultimate

Conceptualization

;Ricci, Pier Carlo

Last

Conceptualization

2025-01-01

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Abstract

We combined atomistic simulations and experiments to assess the photocatalytic potential of the rutile phase of (Formula presented.) 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.