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Prediction of morphological changes of catalyst materials under reaction conditions by combined ab initio thermodynamics and microkinetic modelling

In this article, we couple microkinetic modelling, ab initio thermodynamics and Wulff–Kaishew construction to describe the structural variation of catalyst materials as a function of the chemical potential in the reactor. We focus specifically on experiments of catalytic partial oxidation (CPO) of m...

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Détails bibliographiques
Publié dans:Catal Sci Technol
Auteurs principaux: Cheula, Raffaele, Soon, Aloysius, Maestri, Matteo
Format: Artigo
Langue:Inglês
Publié: Royal Society of Chemistry 2018
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Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC6333263/
https://ncbi.nlm.nih.gov/pubmed/30713655
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c8cy00583d
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