Description du projet
Intégration des changements structurels dynamiques dans les catalyseurs de modèles microcinétiques
Les catalyseurs subissent des changements structurels dynamiques en réponse aux conditions variables du réacteur. La structure est souvent liée à la fonction, comme le montre la découverte de réactions sensibles à la structure dans les études sur les monocristaux. Cependant, les modèles microcinétiques les plus avancés ne tiennent pas compte de ces changements structurels dans les catalyseurs. Le projet SHAPE, financé par le Conseil européen de la recherche, comblera cette lacune critique en développant une méthodologie hiérarchique multi-échelle pour la modélisation microcinétique de processus catalytiques, en fonction de la structure dans le domaine de la catalyse appliquée. La combinaison par SHAPE de nouvelles méthodes avec différents niveaux de précision et l’exploitation du retour d’information entre l’expérience et la théorie permettront d’obtenir des informations visant à régler la forme et la taille pour adapter l’activité et la sélectivité.
Objectif
Despite the fact that the catalyst structure has been an important factor in catalysis science since the discovery of structure sensitive reactions in single crystal studies, its effect on reactivity is neglected in state-of-the-art microkinetic modelling. In reality, the catalyst is dynamic by changing its structure, shape and size in response to the different conditions in the reactor. Thus, the inclusion of such effects within the framework of microkinetic modelling, albeit extremely complex, is of outmost importance in the quest of engineering the chemical transformation at the molecular level. This proposal aims to approach this grand challenge by developing a hierarchical multiscale methodology for the structure-dependent microkinetic modelling of catalytic processes in applied catalysis. In particular this challenging objective will be achieved by acting on two main fronts:
i. development of a hierarchical multiscale methodology for the prediction of the structural changes of the catalyst material as a function of the operating conditions in the reactor and the analysis of the structure-activity relations through the development of structure-dependent microkinetic models;
ii. show the applicability of the methodology by the assessment of the structure-activity relation in the context of relevant processes in energy applications such as the short-contact-time CH4 reforming with H2O and CO2 on supported-metal catalysts.
The inherent complexity of the problem will be tackled by hierarchically combining novel methods at different levels of accuracy in a dual feed-back loop between theory and experiments. This will require interdisciplinary efforts in bridging among surface science, physical-chemistry and chemical engineering. The fundamental nature and impact of the methodology will be unprecedented and will pave the way toward the detailed analysis and design of the structure-activity relation by tuning shape and size to tailoring activity and selectivity.
Champ scientifique
- natural sciencesphysical sciencesclassical mechanicsfluid mechanicsfluid dynamics
- natural sciencesphysical sciencesmolecular and chemical physics
- natural scienceschemical sciencescatalysis
- natural sciencescomputer and information sciencescomputational sciencemultiphysics
- natural scienceschemical sciencesphysical chemistry
Programme(s)
Thème(s)
Régime de financement
ERC-STG - Starting GrantInstitution d’accueil
20133 Milano
Italie