A statistical approach to microkinetic analysis / Pieter van Helden in Industrial & engineering chemistry research, Vol. 51 N° 19 (Mai 2012)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 51 N° 19 (Mai 2012) . - pp. 6631–6640 Titre : A statistical approach to microkinetic analysis Type de document : texte imprimé Auteurs : Pieter van Helden, Auteur ; Jan-Albert van den Berg, Auteur ; Roelof L. J. Coetzer, Auteur Année de publication : 2012 Article en page(s) : pp. 6631–6640 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Microkinetic Analysis Résumé : An in-depth understanding of fundamental heterogeneous catalysis can be obtained by the use of Microkinetic Analysis of the elementary reaction steps. Unfortunately, for complex reaction networks, the sheer number of parameters present in such models can make the interpretation and deeper understanding of such microkinetic models very difficult. In this work, a Microkinetic Analysis Methodology, which incorporates statistical methods, is demonstrated, with application to a typical set of fundamental catalytic reactions. A uniform statistical experimental design is implemented, varying a selection of parameters within the microkinetic model. The responses of the simulated model are fitted to construct approximation models. We illustrate the extension of some known methods in order to successfully implement the proposed methodology, such as Kriging approximation models applied to additive log-ratio transformations of the surface coverage compositions, as well as a multivariate scaled EIGF criterion to iteratively improve the global model fit. We demonstrate that the methodology yields statistical approximation models that are capable of yielding accurate predictions of the complete parameter space. The proposed methodology can be applied to any number of microkinetic model parameters of interest. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie2013086 [article] A statistical approach to microkinetic analysis [texte imprimé] / Pieter van Helden, Auteur ; Jan-Albert van den Berg, Auteur ; Roelof L. J. Coetzer, Auteur . - 2012 . - pp. 6631–6640. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 19 (Mai 2012) . - pp. 6631–6640 Mots-clés : Microkinetic Analysis Résumé : An in-depth understanding of fundamental heterogeneous catalysis can be obtained by the use of Microkinetic Analysis of the elementary reaction steps. Unfortunately, for complex reaction networks, the sheer number of parameters present in such models can make the interpretation and deeper understanding of such microkinetic models very difficult. In this work, a Microkinetic Analysis Methodology, which incorporates statistical methods, is demonstrated, with application to a typical set of fundamental catalytic reactions. A uniform statistical experimental design is implemented, varying a selection of parameters within the microkinetic model. The responses of the simulated model are fitted to construct approximation models. We illustrate the extension of some known methods in order to successfully implement the proposed methodology, such as Kriging approximation models applied to additive log-ratio transformations of the surface coverage compositions, as well as a multivariate scaled EIGF criterion to iteratively improve the global model fit. We demonstrate that the methodology yields statistical approximation models that are capable of yielding accurate predictions of the complete parameter space. The proposed methodology can be applied to any number of microkinetic model parameters of interest. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie2013086

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