A comparative study of BiFeO₃-based compounds for enhanced hydrogen evolution reaction

We present a comprehensive study, combining experimental and theoretical approaches, to assess the hydrogen evolution reaction (HER) efficiency of BiFeO3-based solid solutions. Initially, we investigate the electronic and optical properties of these compounds, with a particular focus on band edge alignment relative to water redox potentials. Our findings show that the materials exhibit optimal band gaps of approximately 2.0 eV, indicative of enhanced visible light absorption and favorable energetic alignment to drive efficient hydrogen generation. To corroborate our theoretical predictions, we perform photoelectrochemical measurements on selected BiFeO3-based compounds synthesized via the solid-state method. Our experimental results reveal a high hydrogen yield, with BiFeO3-SrTiO3 achieving a production rate of ∼114 µmol/L in 30 min, outperforming BiFeO3-BaTiO3 (∼70 µmol/L) and pristine BiFeO3 (∼61 µmol/L). These findings validate our theoretical assumptions and demonstrate the superior HER performance of BiFeO3-SrTiO3, positioning it as a highly promising candidate for sustainable hydrogen production.