Microkinetic Model as a Crucial Tool for Understanding Homogeneous Catalysis
Microkinetic modeling is a computational tool that allows simulating the evolution of the concentration of catalytically relevant species with time, providing a description of the catalytic system closer to the experimental. Microkinetic models have been mainly applied in organometallic catalysis as...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2024 |
| País: | España |
| Institución: | Universidad de Sevilla (US) |
| Repositorio: | idUS. Depósito de Investigación de la Universidad de Sevilla |
| OAI Identifier: | oai:idus.us.es:11441/163855 |
| Acceso en línea: | https://hdl.handle.net/11441/163855 https://doi.org/10.1002/cctc.202400224 |
| Access Level: | acceso abierto |
| Palabra clave: | Concentration evolution DFT calculations Microkinetic modeling Organometallic catalysis Reaction mechanism |
| Sumario: | Microkinetic modeling is a computational tool that allows simulating the evolution of the concentration of catalytically relevant species with time, providing a description of the catalytic system closer to the experimental. Microkinetic models have been mainly applied in organometallic catalysis as a means for validating mechanistic proposals by comparing experimental and computed rates and concentrations at a given time. However, this tool becomes very useful when studying complicated reaction mechanisms, aiding in identifying the catalyst resting state, optimizing reaction conditions, or improving the catalyst design. In this Concept, we focus on these applications of microkinetic modeling through the discussion of some selected examples. In addition, we also point out some of the challenges and limitations we may face when building microkinetic models, which may explain why they are still underused. |
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