Dynamic Microkinetic Modeling for Heterogeneously Catalyzed Hydrogenation Reactions: a Coverage-Oriented View

Abstract

In most studies, the microkinetics for multistep reactions are numerically solved due to their complexity; the obtained numerical results are only valid under given reaction conditions at a static point. In this work, the microkinetics of heterogeneously catalyzed hydrogenation reactions are analytically solved as a function of three coupled physical parameters, which are energy, reaction rate, and coverage. The results correlate the surface reactions and the gaseous-phased reactant/product by energy and thus provide a dynamic view over the whole reaction process rather than at a static point. The analytical expressions are given for a simple hydrogenation reaction and three more complicated hypothetical hydrogenation reactions with side products, side reaction paths, or even multiple active sites. Compared with the numerical solution, the analytical solution is valid under all reaction conditions in practice and can provide more guidance to optimize the overall outcome or catalyst development.

Ideal Site Geometry for Heterogeneous Catalytic Reactions: A DFT Study

“…As demonstrated in a previous study, under certain conditions, the elementary steps of a complete reaction can be allocated across different sites. This distribution seeks to maximize overall reaction efficiency and is referred to as "the assembly line reaction mode" [35].…”