A Brief Review of Atomistic Studies on the BaTiO₃ Photocatalyst for Solar Water Splitting

BaTiO₃ has emerged as a promising photocatalyst for solar-driven water splitting due to its unique ferroelectric, piezoelectric, and electronic properties. This review provides a comprehensive analysis of atomistic simulation studies on BaTiO₃, highlighting the role of Density Functional Theory (DFT), ab initio Molecular Dynamics (MD), and classical all-atom MD in exploring its photocatalytic behavior. DFT studies have offered valuable insights into the electronic structure, density of state, optical properties, band gap engineering and others of BaTiO₃, while MD simulations have enabled a dynamic understanding of water-splitting mechanisms at finite temperatures. The review discusses the impact of doping, surface modifications, and defect engineering on enhancing charge separation and reaction kinetics. Key findings from recent computational works are summarized, offering a deeper understanding of BaTiO₃’s photocatalytic activity. This study underscores the significance of advanced multi scale simulation techniques in optimizing BaTiO₃ for solar water splitting and provides perspectives for future research in developing high-performance photocatalytic materials.