Micro-kinetics analysis based on partial reaction networks to compare catalysts performances for methane dry reforming reaction

Designing a simple, yet representative reaction network for subsequent micro-kinetic analysis is important for limiting the cost of evaluation and ensuring model solvability. This is currently achieved by employing sensitivity analysis over a comprehensive reaction network (CRN) to screen reaction species. However, as a reaction network is being simplified for a particular catalyst composition, it loses its transferability to other compositions. Therefore, in this study, a two-way approach is presented to circumvent this problem. Firstly, a generalizable model outcome is identified, i.e. minimum reactant conversions (xR), based on a mass-flow analysis. Then, a stepwise workflow is developed for constructing a partial reaction network (PRN) to insure transferability of min (xR) for a range of varying catalyst energetics, in the absence of experimental data for validation. Lastly, the transferability of this approach is demonstrated for CH4 dry reforming by developing a PRN using Ni(1 1 1) as the initial catalyst and testing it over Ru(0 0 1).

Automated summary

Designing a simple and representative reaction network is important for cost-effective evaluation and model solvability. Currently, sensitivity analysis is used to screen reaction species in a comprehensive network, but this approach lacks transferability to other catalyst compositions. In this study, a two-way approach is proposed to address this issue. Firstly, a generalizable model outcome is identified based on mass-flow analysis. Then, a stepwise workflow is developed to construct a partial reaction network that ensures transferability across varying catalyst energetics. This approach is demonstrated for CH4 dry reforming using different catalysts.