Enhancing Photocatalytic Hydrogen Evolution through Electronic Structure and Wettability Adjustment of ZnIn2S4/Bi2O3 S-Scheme Heterojunction

Abstract: The production of renewable fuels through water splitting via photocatalytic hydrogen production holds significant promise. Nonetheless, the sluggish kinetics of hydrogen evolution and the inadequate water adsorption on photocatalysts present notable challenges. In this study, we have devised a straightforward hydrothermal method to synthesize Bi2O3 (BO) derived from metal-organic frameworks (MOFs), loaded with flower-like ZnIn2S4 (ZIS). This approach substantially enhances water adsorption and surface catalytic reactions, resulting in a remarkable enhancement of photocatalytic activity. By employing triethanolamine (TEOA) as a sacrificial agent, the hydrogen evolution rate achieved with 15 wt% (mass fraction) ZIS loading on BO reached an impressive value of 1610 μmol∙h−1∙g−1, marking a 6.34-fold increase compared to that observed for bare BO. Furthermore, through Density Functional Theory (DFT) and Ab Initio Molecular Dynamics (AIMD) calculations, we have identified the reactions occurring at the ZIS/BO S-scheme heterojunction interface, including the identification of active sites for water adsorption and catalytic reactions. This study provides valuable insights into the development of high-performance composite photocatalytic materials with tailored electronic properties and wettability.