Microkinetic Modeling to Decode Catalytic Reactions and Empower Catalytic Design

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 c...

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Bibliographic Details
Published in:ChemCatChem 2024-07, Vol.16 (13), p.n/a
Main Authors: Kulkarni, Shekhar R., Lezcano, Gontzal, Velisoju, Vijay Kumar, Realpe, Natalia, Castaño, Pedro
Format: Article
Language:English
Subjects:
Ammonia
Carbon dioxide
Chemical reactions
Modelling
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Summary: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. This concept presents the underlying importance of microkinetic modeling of catalytic chemical processes that are industrially attractive. It is possible to achieve a rational catalyst design, which leads to scale‐up through the microkinetic modeling tool, which is in turn grounded in other thermodynamic consistency and supported by appropriate experimental operando techniques.
ISSN:1867-3880
1867-3899
DOI:10.1002/cctc.202301720