Structure-dependent microkinetic modelling of heterogeneous catalytic processes

Publicaciones

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

Autores: Zhao-Bin Ding, Matteo Tommasini, Matteo Maestri
Publicado en: Reaction Chemistry & Engineering, Edición 4/2, 2019, Página(s) 410-417, ISSN 2058-9883
Editor: Royal Society of Chemistry
DOI: 10.1039/c8re00229k

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

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

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

Autores: Raffaele Cheula; Mariano D. Susman; David H. West; Sivadinarayana Chinta; Jeffrey D. Rimer; Matteo Maestri
Publicado en: Angewandte Chemie International Edition, 2021, Página(s) 25391-25396, ISSN 1433-7851
Editor: 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

Autores: Daniele Micale; Matteo Maestri; Riccardo Uglietti; Mauro Bracconi
Publicado en: Industrial & Engineering Chemistry Research, 2021, ISSN 0888-5885
Editor: 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

Autores: Raffaele Cheula, Matteo Maestri
Publicado en: Catalysis Today, 2021, ISSN 0920-5861
Editor: 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

Autores: Mauro Bracconi, Matteo Maestri
Publicado en: Chemical Engineering Journal, Edición 400, 2020, Página(s) 125469, ISSN 1385-8947
Editor: 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

Autores: Riccardo Uglietti, Mauro Bracconi, Matteo Maestri
Publicado en: Reaction Chemistry & Engineering, Edición 5/2, 2020, Página(s) 278-288, ISSN 2058-9883
Editor: Royal Society of Chemistry
DOI: 10.1039/c9re00440h

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

Autores: Matteo Maestri
Publicado en: Chemical Communications, Edición 53/74, 2017, Página(s) 10244-10254, ISSN 1359-7345
Editor: Royal Society of Chemistry
DOI: 10.1039/c7cc05740g

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

Autores: Riccardo Uglietti, Mauro Bracconi, Matteo Maestri
Publicado en: Reaction Chemistry & Engineering, Edición 3/4, 2018, Página(s) 527-539, ISSN 2058-9883
Editor: 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

Autores: Matteo Maestri, Enrique Iglesia
Publicado en: Physical Chemistry Chemical Physics, Edición 20/23, 2018, Página(s) 15725-15735, ISSN 1463-9076
Editor: 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

Autores: Raffaele Cheula, Aloysius Soon, Matteo Maestri
Publicado en: Catalysis Science & Technology, Edición 8/14, 2018, Página(s) 3493-3503, ISSN 2044-4753
Editor: 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

Autores: Zhao-Bin Ding, Matteo Maestri
Publicado en: Industrial & Engineering Chemistry Research, Edición 58/23, 2019, Página(s) 9864-9874, ISSN 0888-5885
Editor: American Chemical Society
DOI: 10.1021/acs.iecr.9b01628

Modeling Morphology and Catalytic Activity of Nanoparticle Ensembles Under Reaction Conditions

Autores: Raffaele Cheula, Matteo Maestri, Giannis Mpourmpakis
Publicado en: ACS Catalysis, Edición 10/11, 2020, Página(s) 6149-6158, ISSN 2155-5435
Editor: American Chemical Society
DOI: 10.1021/acscatal.0c01005

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