The ERC project SHAPE aims to develop a hierarchical multiscale methodology to account for the prediction of the nature of the active sites and the structure of the catalyst material for the first time fully integrated in first-principles-based multiscale simulations of supported-metal catalytic processes of technological relevance.
The methodology consists of the development of novel and multidisciplinary approaches to enable the decoding of the inaccessible complexity of the problem in order to make a first-principles based approach affordable and applicable for the structure-dependent microkinetic modelling of complex processes. In particular, the methodological core of this ERC project is the development of a hierarchical multiscale methodology to enable for the first time the explicit account for the nature and dynamics of the surface structure of the catalyst material in first-principles-based multiscale simulations of supported-metal catalytic processes.
The main concept behind the hierarchical approach is to achieve the decoding of the inaccessible complexity of a problem by hierarchically applying methods of increasing accuracy and required computational time in a dual feed-back loop between theory and dedicated experiments.
Click here for the continuous reporting summary on the results of the project.