Photocatalytic and Photoelectrocatalytic Water Remediation: Heterogeneous Catalysts, Atomistic Modeling, and Data-Driven Approaches

Nowadays, organic, inorganic, and microbial pollutants are listed as a substantial threat to the environment as well as public health, leading to water contamination. Green technologies such as photocatalytic and photoelectrocatalytic processes have appeared as favorable tools for water remediation, leading to effective degradation of pollutants under environmentally relevant operating conditions. With the rapid development of photocatalysis in the 21st century, heterogeneous catalysts have been extensively engineered to improve light utilization and promote surface redox reactions. This review presents an overview of recent advances in the synthesis, design, and application of heterogeneous catalysts for water purification. Key reaction mechanisms, material modifications, and hybrid processes are discussed. Also, the growing need for environmentally friendly, sustainable, and cost-effective catalytic materials is underlined. Attention was given to the role of molecular modeling in understanding catalytic mechanisms and guiding the design of efficient and sustainable catalytic materials. By critically analyzing contemporary progress, limitations, and emerging trends, this review directs future research activities towards increasingly efficient and scalable water purification methods.