{"title":"Microkinetic Modeling in Heterogeneous Catalysis: Challenges and Path Forward","authors":"Paulami Majumdar","doi":"10.1007/s41745-025-00482-8","DOIUrl":null,"url":null,"abstract":"<div><p>Microkinetic models (MKMs) have emerged as critical tools for computational design of heterogeneous catalysts. Combined with ab-initio electronic structure calculations, they enable researchers to identify potential reaction mechanisms, active sites and critical reaction intermediates, thereby providing key information that can be leveraged for catalyst design. However, there are drawbacks in typical microkinetic modeling frameworks, including underlying numerical and physical assumptions, that constrain their utility to only limited qualitative interpretations. This review provides an overview of the MKM framework, summarizes some important challenges of the approach and highlights some recent strategies that are being employed to advance the field.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":675,"journal":{"name":"Journal of the Indian Institute of Science","volume":"105 :","pages":"499 - 511"},"PeriodicalIF":2.3000,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the Indian Institute of Science","FirstCategoryId":"103","ListUrlMain":"https://link.springer.com/article/10.1007/s41745-025-00482-8","RegionNum":4,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MULTIDISCIPLINARY SCIENCES","Score":null,"Total":0}
引用次数: 0
Abstract
Microkinetic models (MKMs) have emerged as critical tools for computational design of heterogeneous catalysts. Combined with ab-initio electronic structure calculations, they enable researchers to identify potential reaction mechanisms, active sites and critical reaction intermediates, thereby providing key information that can be leveraged for catalyst design. However, there are drawbacks in typical microkinetic modeling frameworks, including underlying numerical and physical assumptions, that constrain their utility to only limited qualitative interpretations. This review provides an overview of the MKM framework, summarizes some important challenges of the approach and highlights some recent strategies that are being employed to advance the field.
期刊介绍：
Started in 1914 as the second scientific journal to be published from India, the Journal of the Indian Institute of Science became a multidisciplinary reviews journal covering all disciplines of science, engineering and technology in 2007. Since then each issue is devoted to a specific topic of contemporary research interest and guest-edited by eminent researchers. Authors selected by the Guest Editor(s) and/or the Editorial Board are invited to submit their review articles; each issue is expected to serve as a state-of-the-art review of a topic from multiple viewpoints.
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