Interfacial charge transfer complexes between ZnO and benzene derivatives: Characterization and photocatalytic hydrogen production.

The interfacial charge transfer (ICT) complex formation is a simple procedure to bring optical absorption of wide-bandgap oxide materials in the visible spectral range, crucial for enhancing their use in photo-driven reactions. The optical absorption of the prepared ICT complexes between ZnO and five different colorless benzene derivatives is red-shifted compared to pristine ZnO nanopowder. The density functional theory (DFT) calculations provided realistic energy level alignment in hybrid systems. Also, the DFT-calculated infrared spectra support the binding structures derived based on experimental measurements of free and adsorbed ligands onto ZnO surfaces. The photocatalytic performance of prepared hybrids was evaluated using photocatalytic hydrogen generation in the water-splitting reaction. The ZnO nanopowders modified with catechol and caffeic acid have over 50% higher hydrogen production rate than pristine ZnO, displaying steady hydrogen production under long-run working conditions. • Interfacial charge transfer complexes (ICT) between ZnO and benzene derivatives were prepared. • The visible-light-responsive ZnO-based ICT complexes were formed. • The density functional theory (DFT) calculations for ICT complexes were done. • The water-splitting reaction was used to test the photocatalytic performance of prepared hybrids. [ABSTRACT FROM AUTHOR]