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Structure-dependent microkinetic modelling of heterogeneous catalytic processes

Total Cost €


EC-Contrib. €






Project "SHAPE" data sheet

The following table provides information about the project.


Organization address
city: MILANO
postcode: 20133

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Italy [IT]
 Project website
 Total cost 1˙496˙250 €
 EC max contribution 1˙496˙250 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2015-STG
 Funding Scheme ERC-STG
 Starting year 2016
 Duration (year-month-day) from 2016-05-01   to  2021-04-30


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    POLITECNICO DI MILANO IT (MILANO) coordinator 1˙496˙250.00


 Project objective

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.


year authors and title journal last update
List of publications.
2019 Zhao-Bin Ding, Matteo Maestri
Development and Assessment of a Criterion for the Application of Brønsted–Evans–Polanyi Relations for Dissociation Catalytic Reactions at Surfaces
published pages: 9864-9874, ISSN: 0888-5885, DOI: 10.1021/acs.iecr.9b01628
Industrial & Engineering Chemistry Research 58/23 2019-09-04
2019 Zhao-Bin Ding, Matteo Tommasini, Matteo Maestri
A topological model for predicting adsorption energies of polycyclic aromatic hydrocarbons on late-transition metal surfaces
published pages: in press, ISSN: 2058-9883, DOI: 10.1039/C8RE00229K
Reaction Chemistry & Engineering 2019-05-20
2018 Raffaele Cheula, Aloysius Soon, Matteo Maestri
Prediction of morphological changes of catalyst materials under reaction conditions by combined ab initio thermodynamics and microkinetic modelling
published pages: 3493-3503, ISSN: 2044-4753, DOI: 10.1039/c8cy00583d
Catalysis Science & Technology 8/14 2019-05-20
2018 Riccardo Uglietti, Mauro Bracconi, Matteo Maestri
Coupling CFD–DEM and microkinetic modeling of surface chemistry for the simulation of catalytic fluidized systems
published pages: 527-539, ISSN: 2058-9883, DOI: 10.1039/c8re00050f
Reaction Chemistry & Engineering 3/4 2019-05-20
2018 Matteo Maestri, Enrique Iglesia
First-principles theoretical assessment of catalysis by confinement: NO–O 2 reactions within voids of molecular dimensions in siliceous crystalline frameworks
published pages: 15725-15735, ISSN: 1463-9076, DOI: 10.1039/c8cp01615a
Physical Chemistry Chemical Physics 20/23 2019-05-20

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