Plant-mediated Z-scheme ZnO/TiO2-NCs for antibacterial potential and dye degradation: experimental and DFT study.

ABSTRACT

Efficient separation of electron-hole pairs remains pivotal in optimizing photogenerated carrier functionality across diverse catalytic and optoelectronic systems. This study presents the fabrication of a novel hollow direct Z-scheme photocatalyst, ZnO/TiO2. A thorough analysis encompassing various techniques such as Ultraviolet-Visible Spectroscopy (UV-Vis), X-ray Diffraction (XRD), Transmission electron Microscopy (TEM), Fourier Transform Infrared Spectroscopy (FT-IR), Thermogravimetric Analysis (TGA), and Energy-Dispersive X-ray Spectroscopy (EDX) provided detailed insights into the complex material characteristics of the ZnO/TiO2 heterojunction catalyst. The findings revealed coexisting anatase TiO2 and wurtzite ZnO phases, each retaining distinct attributes within the nanocomposites (NCs) structure. The study showcased the photocatalytic efficacy of ZnO/TiO2-NCs in decomposing Methylene Blue and Acridine Orange under UV irradiation, correlated with their underlying structures. Enhanced degradation of these dyes resulted from the establishment of a direct Z-scheme heterojunction between ZnO and TiO2. Employing Density Functional Theory (DFT) using Quantum ESPRESSO, this research analyzed phase diagrams and band structures, elucidating electronic properties and structural correlations. The study characterized a ZnO/TiO2 composite, revealing a band gap of 3.1-3.3 eV through UV-Visible spectroscopy and confirming its formation without impurity phases via XRD analysis. TEM and EDX showed uniform element dispersion (Zn 27%, Ti 29.62%, C 5.03%, O 38.35%). Computational analysis using DFT indicated a reduction in stable phases with increasing temperature. Enhanced dye degradation was observed (MB 88.9%, AO 84%), alongside significant antibacterial activity. In the future we predict that research will focus on development of scaled up production and photocatalytic activity through surface modification, while unveiling mechanistic insights and environmental applicability for multifunctional use in water treatment and antibacterial applications, leading to further advancement of the field.