Structure-dependent microkinetic modelling of heterogeneous catalytic processes

Publications

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

Auteurs: Zhao-Bin Ding, Matteo Tommasini, Matteo Maestri
Publié dans: Reaction Chemistry & Engineering, Numéro 4/2, 2019, Page(s) 410-417, ISSN 2058-9883
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c8re00229k

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

Auteurs: Md. Imteyaz Alam; Raffaele Cheula; Gianluca Moroni; Luca Nardi; Matteo Maestri
Publié dans: Catalysis Science and Technology, 2021, ISSN 2044-4753
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d1cy00922b

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

Auteurs: Raffaele Cheula; Mariano D. Susman; David H. West; Sivadinarayana Chinta; Jeffrey D. Rimer; Matteo Maestri
Publié dans: Angewandte Chemie International Edition, 2021, Page(s) 25391-25396, ISSN 1433-7851
Éditeur: 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

Auteurs: Daniele Micale; Matteo Maestri; Riccardo Uglietti; Mauro Bracconi
Publié dans: Industrial & Engineering Chemistry Research, 2021, ISSN 0888-5885
Éditeur: 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

Auteurs: Raffaele Cheula, Matteo Maestri
Publié dans: Catalysis Today, 2021, ISSN 0920-5861
Éditeur: 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

Auteurs: Mauro Bracconi, Matteo Maestri
Publié dans: Chemical Engineering Journal, Numéro 400, 2020, Page(s) 125469, ISSN 1385-8947
Éditeur: 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

Auteurs: Riccardo Uglietti, Mauro Bracconi, Matteo Maestri
Publié dans: Reaction Chemistry & Engineering, Numéro 5/2, 2020, Page(s) 278-288, ISSN 2058-9883
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c9re00440h

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

Auteurs: Matteo Maestri
Publié dans: Chemical Communications, Numéro 53/74, 2017, Page(s) 10244-10254, ISSN 1359-7345
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c7cc05740g

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

Auteurs: Riccardo Uglietti, Mauro Bracconi, Matteo Maestri
Publié dans: Reaction Chemistry & Engineering, Numéro 3/4, 2018, Page(s) 527-539, ISSN 2058-9883
Éditeur: 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

Auteurs: Matteo Maestri, Enrique Iglesia
Publié dans: Physical Chemistry Chemical Physics, Numéro 20/23, 2018, Page(s) 15725-15735, ISSN 1463-9076
Éditeur: 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

Auteurs: Raffaele Cheula, Aloysius Soon, Matteo Maestri
Publié dans: Catalysis Science & Technology, Numéro 8/14, 2018, Page(s) 3493-3503, ISSN 2044-4753
Éditeur: 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

Auteurs: Zhao-Bin Ding, Matteo Maestri
Publié dans: Industrial & Engineering Chemistry Research, Numéro 58/23, 2019, Page(s) 9864-9874, ISSN 0888-5885
Éditeur: American Chemical Society
DOI: 10.1021/acs.iecr.9b01628

Modeling Morphology and Catalytic Activity of Nanoparticle Ensembles Under Reaction Conditions

Auteurs: Raffaele Cheula, Matteo Maestri, Giannis Mpourmpakis
Publié dans: ACS Catalysis, Numéro 10/11, 2020, Page(s) 6149-6158, ISSN 2155-5435
Éditeur: American Chemical Society
DOI: 10.1021/acscatal.0c01005

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