Microkinetic Modeling to Decode Catalytic Reactions and Empower Catalytic Design

Abstract Kinetic model development is integral for designing, redesigning, monitoring, and optimizing chemical processes. Of the various approaches used within this field, microkinetic modeling is a crucial tool that focuses on surface events to analyze overall and preferential reaction pathways. This work covers noticeable features of microkinetic modeling for three critical case studies: (i) ammonia to hydrogen, (ii) oxidative coupling of methane to chemicals, and (iii) carbon dioxide hydrogenation for methanol synthesis. We analyze how microkinetic modeling enables predicting and optimizing complex reaction networks, allowing the design of efficient and tailored catalysts with enhanced activity and selectivity.