Engineering Design Strategies for Boosting Photocatalytic Activity: Theory-to-Data-Driven Perspective

Photocatalysts have emerged as a promising approach for the treatment of contaminated water, particularly for the removal of dyes and pharmaceutical residues that pose risks to human health. In addition, they can be employed for the generation of chemical fuels such as H₂ and oxidizers such as H₂O₂, which have been proposed as sustainable energy carriers to reduce reliance on fossil fuels. The first part of this brief review provides a detailed overview of the fundamental concepts of photocatalysis, including reaction pathways and reported mechanisms. The second part explores the main design strategies for enhancing photocatalytic performance, including morphology control and structural modification. Then, the third section highlights the benefits of theoretical modeling, including first-principles calculations and molecular simulations. The document culminates with a section on challenges and future perspectives, highlighting major issues in photocatalyst development such as large-scale synthesis, material stability, and reusability. This brief review is intended to provide young researchers with a concise understanding of the most effective strategies for enhancing photocatalytic performance, as well as the mechanisms influencing morphology and structural parameters. This work presents an integrated framework linking synthesis strategies, particle growth mechanisms, multidimensional nanostructures, in situ and operando characterization, and computational modeling to guide the rational design of next-generation photocatalysts.