Effective diffusional limitation modeling of a heterogeneous reaction system for computational fluid dynamics application

Abstract

Diffusional limitation of heterogeneous reaction catalysts is typically fitted or over-generalized without considering the catalyst's physical parameters upon conducting computational fluid dynamics (CFD) analysis of an industrial-scale chemical reactor. Fitting and over-generalization are done to meet computational cost constraints. However, this reduces the reliability of local thermodynamic state analysis and application of calculated results. This study proposes an effective catalytic diffusion-limited model for reliable and cost-effective three-dimensional CFD simulations to overcome such difficulties. The proposed model utilizes simplified equations to compute the diffusional limitation by incorporating the physical parameters of the catalyst. The model is validated using Ni-based cylindrical catalyst pellets for steam-methane reforming and ammonia decomposition reactions, with in-house experiments supporting the fidelity of the model. For practical implementation, the model is applied to three-dimensional CFD simulations of a commercial-scale solid oxide fuel cell (SOFC) hotbox housing a large-scale reformer. Furthermore, a parametric study for inlet gas temperatures and catalyst size is carried out, which provides useful insights into how operating conditions and catalysts affect the transport phenomena and local thermodynamic state of the SOFC hotbox. Consequently, the practicality and versatility of the presented model are established through experiments and simulations.