Computer simulations of photocatalytic reactors

Abstract

Photocatalysis has been considered future technology for green energy conversion and environmental purification, including carbon dioxide reduction, water splitting, air/water treatment, and antimicrobial purposes. Although various photocatalysts with high activity and stability have already been found, the commercialization of photocatalytic processes seems to be slow; it is thought that the difficulty in scaling up photocatalytic processes might be responsible. Research on the design of photocatalytic reactors using computer simulations has been recently intensive. The computer simulations involve various methods of hydrodynamics, radiation, and mass transport analysis, including the Monte Carlo method, the approximation approach–P1 model, and computational fluid dynamics as a complex simulation tool. This review presents all of these models, which might be efficiently used for the scaling-up of photocatalytic reactors. The challenging aspects and perspectives of computer simulation are also addressed for the future development of applied photocatalysis.