(521ef) 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 generalisable model outcome is identified, i.e. minimum reactant conversions (x_R), based on a mass-flow analysis. Then, a stepwise workflow is developed for constructing a partial reaction network (PRN) to insure transferability of min(x_R) 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(111) as the initial catalyst and testing it over Ru(001).