In heterogeneous catalysis, there is a pronounced influence of the morphological structure of the catalyst material on the observed activity, whose understanding is paramount in any effort in the quest of engineering the chemical transformation at the molecular level. The ERC project SHAPE is pursuing a solution to this crucial quest by achieving an atomistic-level description of the structure-activity relation in multiscale microkinetic analysis. This approach is expected to play a crucial role in the design of new and improved processes for the efficient and sustainable exploitation of energy and material resources.

Structure-dependent microkinetic modeling: Towards the nano-engineering of heterogeneous catalytic processes: The erc-shape project is paving the way towards the engineering of the chemical transformation at the molecular level

MAESTRI, MATTEO
2017

Abstract

In heterogeneous catalysis, there is a pronounced influence of the morphological structure of the catalyst material on the observed activity, whose understanding is paramount in any effort in the quest of engineering the chemical transformation at the molecular level. The ERC project SHAPE is pursuing a solution to this crucial quest by achieving an atomistic-level description of the structure-activity relation in multiscale microkinetic analysis. This approach is expected to play a crucial role in the design of new and improved processes for the efficient and sustainable exploitation of energy and material resources.
First-principles methods; Heterogeneous catalysis; Hierarchical modeling; Multiscale modeling; Chemistry (all)
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11311/1029057
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