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Microkinetic modeling,  ab initio  thermodynamics and Wulff–Kaishew construction are used to predict catalyst structural changes under reaction conditions.

catalysis science and technology

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

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