First-principles modeling, scaling laws and design of structured photocatalytic oxidation reactors for air purification

First-principles, predictive engineering models provide a sound theoretical basis for quantifying the inherent light energy utilization capabilities and performance limitations of candidate commercial photocatalytic oxidation reactor configurations. In particular, these models provide insight into the similarities and differences between photoreactors based on structured honeycombed monoliths, and those based on reticulated foams or other random catalyst supports.

For honeycombed monoliths, a deterministic first-principles radiation field model provides the channel wall light intensity profile down the length of a single channel in the monolith. A three-dimensional developing flow convection–diffusion reaction model employing this radiation field submodel predicts the velocity and concentration fields. The model shows that light intensity gradients in a monolith of typical dimensions are severe, that only a fraction of the monolith can be effectively photo-activated, and as a consequence process performance is largely controlled by light distribution. For a given light source and photocatalyst combination, reactor performance scales according to the aspect ratio of the channeled monolith, the Reynolds number, and the Dahmköhler number.

For randomly structured monoliths, the radiation field must be determined by probablistic methods. Monte Carlo simulations show that the radiation field in such random porous structure scales according to the pore size distribution and the void fraction, and the photocatalyst film thickness. Reactor performance scales by the radiation field, the Peclet number, the Stanton number, and the Dahmköhler number. The complex interrelationship between the random structure of the monolith and the resulting radiation field and mass transfer behavior makes scaling of these reactor types particularly difficult.