Structure-dependent microkinetic modelling of heterogeneous catalytic processes

Project Information

SHAPE

Grant agreement ID: 677423

DOI 10.3030/677423

Project closed

EC signature date 21 December 2015

Start date 1 May 2016

End date 31 October 2021

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost € 1 496 250,00

EU contribution € 1 496 250,00

Coordinated by

POLITECNICO DI MILANO
Italy

Publications

Peer reviewed articles (13)

A topological model for predicting adsorption energies of polycyclic aromatic hydrocarbons on late-transition metal surfaces

Author(s): Zhao-Bin Ding, Matteo Tommasini, Matteo Maestri
Published in: Reaction Chemistry & Engineering, Issue 4/2, 2019, Page(s) 410-417, ISSN 2058-9883
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8re00229k

Mechanistic and multiscale aspects of thermo-catalytic CO2 conversion to C1 products

Author(s): Md. Imteyaz Alam; Raffaele Cheula; Gianluca Moroni; Luca Nardi; Matteo Maestri
Published in: Catalysis Science and Technology, 2021, ISSN 2044-4753
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1cy00922b

Local Ordering of Molten Salts at NiO Crystal Interfaces Promotes High‐index Faceting

Author(s): Raffaele Cheula; Mariano D. Susman; David H. West; Sivadinarayana Chinta; Jeffrey D. Rimer; Matteo Maestri
Published in: Angewandte Chemie International Edition, 2021, Page(s) 25391-25396, ISSN 1433-7851
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202111800

Coupling Euler–Euler and Microkinetic Modeling for the Simulation of Fluidized Bed Reactors: an Application to the Oxidative Coupling of Methane

Author(s): Daniele Micale; Matteo Maestri; Riccardo Uglietti; Mauro Bracconi
Published in: Industrial & Engineering Chemistry Research, 2021, ISSN 0888-5885
Publisher: American Chemical Society
DOI: 10.1021/acs.iecr.0c05845

Nature and identity of the active site via structure-dependent microkinetic modeling: An application to WGS and reverse WGS reactions on Rh

Author(s): Raffaele Cheula, Matteo Maestri
Published in: Catalysis Today, 2021, ISSN 0920-5861
Publisher: Elsevier BV
DOI: 10.1016/j.cattod.2021.05.016

Training set design for machine learning techniques applied to the approximation of computationally intensive first-principles kinetic models

Author(s): Mauro Bracconi, Matteo Maestri
Published in: Chemical Engineering Journal, Issue 400, 2020, Page(s) 125469, ISSN 1385-8947
Publisher: Elsevier BV
DOI: 10.1016/j.cej.2020.125469

Development and assessment of speed-up algorithms for the reactive CFD–DEM simulation of fluidized bed reactors

Author(s): Riccardo Uglietti, Mauro Bracconi, Matteo Maestri
Published in: Reaction Chemistry & Engineering, Issue 5/2, 2020, Page(s) 278-288, ISSN 2058-9883
Publisher: Royal Society of Chemistry
DOI: 10.1039/c9re00440h

Escaping the trap of complication and complexity in multiscale microkinetic modelling of heterogeneous catalytic processes

Author(s): Matteo Maestri
Published in: Chemical Communications, Issue 53/74, 2017, Page(s) 10244-10254, ISSN 1359-7345
Publisher: Royal Society of Chemistry
DOI: 10.1039/c7cc05740g

Coupling CFD–DEM and microkinetic modeling of surface chemistry for the simulation of catalytic fluidized systems

Author(s): Riccardo Uglietti, Mauro Bracconi, Matteo Maestri
Published in: Reaction Chemistry & Engineering, Issue 3/4, 2018, Page(s) 527-539, ISSN 2058-9883
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8re00050f

First-principles theoretical assessment of catalysis by confinement: NO–O 2 reactions within voids of molecular dimensions in siliceous crystalline frameworks

Author(s): Matteo Maestri, Enrique Iglesia
Published in: Physical Chemistry Chemical Physics, Issue 20/23, 2018, Page(s) 15725-15735, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8cp01615a

Prediction of morphological changes of catalyst materials under reaction conditions by combined ab initio thermodynamics and microkinetic modelling

Author(s): Raffaele Cheula, Aloysius Soon, Matteo Maestri
Published in: Catalysis Science & Technology, Issue 8/14, 2018, Page(s) 3493-3503, ISSN 2044-4753
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8cy00583d

Development and Assessment of a Criterion for the Application of Brønsted–Evans–Polanyi Relations for Dissociation Catalytic Reactions at Surfaces

Author(s): Zhao-Bin Ding, Matteo Maestri
Published in: Industrial & Engineering Chemistry Research, Issue 58/23, 2019, Page(s) 9864-9874, ISSN 0888-5885
Publisher: American Chemical Society
DOI: 10.1021/acs.iecr.9b01628

Modeling Morphology and Catalytic Activity of Nanoparticle Ensembles Under Reaction Conditions

Author(s): Raffaele Cheula, Matteo Maestri, Giannis Mpourmpakis
Published in: ACS Catalysis, Issue 10/11, 2020, Page(s) 6149-6158, ISSN 2155-5435
Publisher: American Chemical Society
DOI: 10.1021/acscatal.0c01005