Analytic versus CFD approach for kinetic modeling of gas phase photocatalysis

[Display omitted] •Photocatalytic degradation of gaseous acetaldehyde in flat bed reactor as test case.•Two approaches for determining photocatalytic kinetic parameters are compared.•Analytic mass transfer based model further yields reaction effectiveness parameter.•Numerical CFD approach can estimate all relevant parameters simultaneously.•CFD accounts for spatial variation of flow rate, reaction rate and concentration. In this work two methods for determining the Langmuir–Hinshelwood kinetic parameters for a slit-shaped flat bed photocatalytic reactor are compared: an analytic mass transfer based model adapted from literature and a computational fluid dynamics (CFD) approach that was used in conjunction with a simplex optimization routine. Despite the differences between both approaches, similar values for the kinetic parameters and similar trends in terms of their UV intensity dependence were found. Using an effectiveness-NTU (number of transfer units) approach, the analytic mass transfer based method could quantify the relative contributions of the rate limiting steps through a reaction effectiveness parameter. The numeric CFD approach on the other hand could yield the two kinetic parameters that determine the photocatalytic reaction rate simultaneously. Furthermore, it proved to be more accurate as it accounts for the spatial variation of flow rate, reaction rate and concentrations at the surface of the photocatalyst. We elaborate this dual kinetic analysis with regard to the photocatalytic degradation of acetaldehyde in air over a silicon wafer coated with a layer of TiO2 P25 (Evonik) and study the usefulness and limitations of both strategies.