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

Barium titanate (BaTiO3) has long been recognized 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 of BaTiO3, highlighting the role of density functional theory (DFT), ab initio molecular dynamics (MD), and classical all-atom MD in exploring its photocatalytic behavior, in line with various experimental findings. DFT studies have offered valuable insights into the electronic structure, density of state, optical properties, bandgap engineering, and other features of BaTiO3, while MD simulations have enabled dynamic understanding of water-splitting mechanisms at finite temperatures. Experimental studies demonstrate photocatalytic water decomposition and certain modifications, often accompanied by schematic diagrams illustrating the principles. This 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 multiscale simulation techniques for optimizing BaTiO3 for solar water splitting and provides perspectives on future research in developing high-performance photocatalytic materials.