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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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Detalhes bibliográficos
Publicado no:Catal Sci Technol
Main Authors: Cheula, Raffaele, Soon, Aloysius, Maestri, Matteo
Formato: Artigo
Idioma:Inglês
Publicado em: Royal Society of Chemistry 2018
Assuntos:
Acesso em linha: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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