Explore the words cloud of the SHAPE project. It provides you a very rough idea of what is the project "SHAPE" about.
The following table provides information about the project.
POLITECNICO DI MILANO
|Coordinator Country||Italy [IT]|
|Total cost||1˙496˙250 €|
|EC max contribution||1˙496˙250 € (100%)|
1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
|Duration (year-month-day)||from 2016-05-01 to 2021-04-30|
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|1||POLITECNICO DI MILANO||IT (MILANO)||coordinator||1˙496˙250.00|
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|
Zhao-Bin Ding, Matteo Maestri
Development and Assessment of a Criterion for the Application of BrÃ¸nstedâ€“Evansâ€“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|
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|
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|
Riccardo Uglietti, Mauro Bracconi, Matteo Maestri
Coupling CFDâ€“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|
Matteo Maestri, Enrique Iglesia
First-principles theoretical assessment of catalysis by confinement: NOâ€“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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