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...

Descripción completa

Detalles Bibliográficos
Autores: Jiménez Rama, Raquel, Nova, Ainara, Nicasio Jaramillo, María del Carmen
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
id ES_2fbf0044a75084e2d83f8d6ba4deadae
oai_identifier_str oai:idus.us.es:11441/163855
network_acronym_str ES
network_name_str España
repository_id_str
spelling Microkinetic Model as a Crucial Tool for Understanding Homogeneous CatalysisJiménez Rama, RaquelNova, AinaraNicasio Jaramillo, María del CarmenConcentration evolutionDFT calculationsMicrokinetic modelingOrganometallic catalysisReaction mechanismMicrokinetic 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.Ministerio de Ciencia e Innovación PID2020-113797RB-C22European Union 101061858Research Council of Norway 262695, 314321John Wiley & SonsQuímica InorgánicaMinisterio de Ciencia e Innovación (MICIN). EspañaEuropean Union (UE)Research Council. Norway2024info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfapplication/pdfhttps://hdl.handle.net/11441/163855https://doi.org/10.1002/cctc.202400224reponame:idUS. Depósito de Investigación de la Universidad de Sevillainstname:Universidad de Sevilla (US)InglésChemCatChem, 16 (17), e202400224.PID2020-113797RB-C22101061858262695314321https://doi.org/10.1002/cctc.202400224info:eu-repo/semantics/openAccessoai:idus.us.es:11441/1638552026-06-17T12:51:07Z
dc.title.none.fl_str_mv Microkinetic Model as a Crucial Tool for Understanding Homogeneous Catalysis
title Microkinetic Model as a Crucial Tool for Understanding Homogeneous Catalysis
spellingShingle Microkinetic Model as a Crucial Tool for Understanding Homogeneous Catalysis
Jiménez Rama, Raquel
Concentration evolution
DFT calculations
Microkinetic modeling
Organometallic catalysis
Reaction mechanism
title_short Microkinetic Model as a Crucial Tool for Understanding Homogeneous Catalysis
title_full Microkinetic Model as a Crucial Tool for Understanding Homogeneous Catalysis
title_fullStr Microkinetic Model as a Crucial Tool for Understanding Homogeneous Catalysis
title_full_unstemmed Microkinetic Model as a Crucial Tool for Understanding Homogeneous Catalysis
title_sort Microkinetic Model as a Crucial Tool for Understanding Homogeneous Catalysis
dc.creator.none.fl_str_mv Jiménez Rama, Raquel
Nova, Ainara
Nicasio Jaramillo, María del Carmen
author Jiménez Rama, Raquel
author_facet Jiménez Rama, Raquel
Nova, Ainara
Nicasio Jaramillo, María del Carmen
author_role author
author2 Nova, Ainara
Nicasio Jaramillo, María del Carmen
author2_role author
author
dc.contributor.none.fl_str_mv Química Inorgánica
Ministerio de Ciencia e Innovación (MICIN). España
European Union (UE)
Research Council. Norway
dc.subject.none.fl_str_mv Concentration evolution
DFT calculations
Microkinetic modeling
Organometallic catalysis
Reaction mechanism
topic Concentration evolution
DFT calculations
Microkinetic modeling
Organometallic catalysis
Reaction mechanism
description 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.
publishDate 2024
dc.date.none.fl_str_mv 2024
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/11441/163855
https://doi.org/10.1002/cctc.202400224
url https://hdl.handle.net/11441/163855
https://doi.org/10.1002/cctc.202400224
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv ChemCatChem, 16 (17), e202400224.
PID2020-113797RB-C22
101061858
262695
314321
https://doi.org/10.1002/cctc.202400224
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv John Wiley & Sons
publisher.none.fl_str_mv John Wiley & Sons
dc.source.none.fl_str_mv reponame:idUS. Depósito de Investigación de la Universidad de Sevilla
instname:Universidad de Sevilla (US)
instname_str Universidad de Sevilla (US)
reponame_str idUS. Depósito de Investigación de la Universidad de Sevilla
collection idUS. Depósito de Investigación de la Universidad de Sevilla
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869405498606878720
score 15,811543

Similares en LA Referencia