Structure-dependent microkinetic modelling of heterogeneous catalytic processes

Publikacje

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

Autorzy: Zhao-Bin Ding, Matteo Tommasini, Matteo Maestri
Opublikowane w: Reaction Chemistry & Engineering, Numer 4/2, 2019, Strona(/y) 410-417, ISSN 2058-9883
Wydawca: Royal Society of Chemistry
DOI: 10.1039/c8re00229k

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

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

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

Autorzy: Raffaele Cheula; Mariano D. Susman; David H. West; Sivadinarayana Chinta; Jeffrey D. Rimer; Matteo Maestri
Opublikowane w: Angewandte Chemie International Edition, 2021, Strona(/y) 25391-25396, ISSN 1433-7851
Wydawca: 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

Autorzy: Daniele Micale; Matteo Maestri; Riccardo Uglietti; Mauro Bracconi
Opublikowane w: Industrial & Engineering Chemistry Research, 2021, ISSN 0888-5885
Wydawca: 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

Autorzy: Raffaele Cheula, Matteo Maestri
Opublikowane w: Catalysis Today, 2021, ISSN 0920-5861
Wydawca: 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

Autorzy: Mauro Bracconi, Matteo Maestri
Opublikowane w: Chemical Engineering Journal, Numer 400, 2020, Strona(/y) 125469, ISSN 1385-8947
Wydawca: 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

Autorzy: Riccardo Uglietti, Mauro Bracconi, Matteo Maestri
Opublikowane w: Reaction Chemistry & Engineering, Numer 5/2, 2020, Strona(/y) 278-288, ISSN 2058-9883
Wydawca: Royal Society of Chemistry
DOI: 10.1039/c9re00440h

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

Autorzy: Matteo Maestri
Opublikowane w: Chemical Communications, Numer 53/74, 2017, Strona(/y) 10244-10254, ISSN 1359-7345
Wydawca: Royal Society of Chemistry
DOI: 10.1039/c7cc05740g

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

Autorzy: Riccardo Uglietti, Mauro Bracconi, Matteo Maestri
Opublikowane w: Reaction Chemistry & Engineering, Numer 3/4, 2018, Strona(/y) 527-539, ISSN 2058-9883
Wydawca: 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

Autorzy: Matteo Maestri, Enrique Iglesia
Opublikowane w: Physical Chemistry Chemical Physics, Numer 20/23, 2018, Strona(/y) 15725-15735, ISSN 1463-9076
Wydawca: 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

Autorzy: Raffaele Cheula, Aloysius Soon, Matteo Maestri
Opublikowane w: Catalysis Science & Technology, Numer 8/14, 2018, Strona(/y) 3493-3503, ISSN 2044-4753
Wydawca: 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

Autorzy: Zhao-Bin Ding, Matteo Maestri
Opublikowane w: Industrial & Engineering Chemistry Research, Numer 58/23, 2019, Strona(/y) 9864-9874, ISSN 0888-5885
Wydawca: American Chemical Society
DOI: 10.1021/acs.iecr.9b01628

Modeling Morphology and Catalytic Activity of Nanoparticle Ensembles Under Reaction Conditions

Autorzy: Raffaele Cheula, Matteo Maestri, Giannis Mpourmpakis
Opublikowane w: ACS Catalysis, Numer 10/11, 2020, Strona(/y) 6149-6158, ISSN 2155-5435
Wydawca: American Chemical Society
DOI: 10.1021/acscatal.0c01005

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