Automatic intrinsic reaction mechanism discovery through hybrid modelling

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Developing high-efficiency catalysts is a multidisciplinary research between process engineering and reaction engineering. Specifically, rate expressions have been the centre of kinetic modelling to characterise catalyst performance. Although the apparent kinetics of catalysis can be estimated using empirical expressions, their intrinsic reaction mechanisms still remain unknown. This prevents fundamental understandings of reaction phenomena and design of novel catalysts. By merging data intelligence and kinetic modelling, this project will construct a digital framework to discover intrinsic reaction mechanisms by 'cracking' parameters and structures of empirical rate expressions. This will enable the development of tailored-made catalysts with desired properties for specific applications.