Results

The overview of the results obtained can be found in the continuous reporting summary of the project on the Cordis website of the European Commission. Several research tools are being developed within the ERC-SHAPE work-packages.

Peer-reviewed publications related to the ERC-SHAPE project:

1. M. Maestri, “Structure-dependent microkinetic modeling: Towards the nano-engineering of heterogeneous catalytic processes”, Chemistry Today, 35 (2017) 52.
2. M. Maestri, “Escaping the trap of complication and complexity in multiscale microkinetic modelling of heterogeneous catalytic processes”, Chem. Commun., 53 (2017) 10244.
3. R. Cheula, A. Soon and M. Maestri, “Prediction of morphological changes of catalyst materials in reacting conditions by combined ab-initio thermodynamics and microkinetic modeling”, Catalysis Science & Technology, 8 (2018) 3493 (featured as “hot” article)
4. R. Uglietti, M. Bracconi, M. Maestri, “Coupling CFD-DEM and microkinetic modelling of surface chemistry for the simulation of catalytic fluidized systems”, Reaction Chemistry & Engineering, 3 (2018) 527
5. M. Maestri and E. Iglesia, “First-principles theoretical assessment of catalysis by confinement: NO-O2 reactions within voids of molecular dimensions in siliceous crystalline frameworks”, Physical Chemistry Chemical Physics, 20 (2018), 15725
6. Z.B. Ding, M. Tommasini,  and M. Maestri, “Topological Model for predicting the Adsorption Energies of Polycyclic Aromatic Hydrocarbons on Late-Transition Metal Surfaces”, Reaction Chemistry & Engineering, 4 (2019) 410
7. Z.B. Ding and M. Maestri, “Development and assessment of a criterion for the application of Brønsted-Evans-Polanyi relations for dissociation catalytic reactions at surfaces”, Industrial & Engineering Chemistry Research, 58 (2019) 9864 – Invited contribution to “2019 Class of Influential Researchers“
8. R. Uglietti, M. Bracconi, M. Maestri, “Development and assessment of speed-up algorithms for the reactive CFD-DEM simulation of fluidized bed reactors”, Reaction Chemistry & Engineering, 5 (2020) 278
9. R. Cheula, M. Maestri, G. Mpourmpakis, “Modeling morphology and catalytic activity of nanoparticle ensembles under reaction conditions”, ACS Catalysis, 10 (2020) 6149 – The code can be downloaded from here.
10. M. Bracconi and M. Maestri, “Training set design for Machine Learning techniques applied to the approximation of computationally intensive first principles kinetic models“, Chemical Engineering Journal, 400 (2020) 125469 – The code can be downloaded from here.
11. D. Micale, R. Uglietti, M. Bracconi and M. Maestri, “Coupling Euler-Euler and microkinetic modeling for the simulation of fluidized bed reactors: an application to the Oxidative Coupling of Methane”, Industrial & Engineering Chemistry Research 60 (2021) 6687
12. R. Cheula and M. Maestri, “Nature and identity of the active site via structure-dependent microkinetic modeling: an application to WGS and reverse WGS reactions on Rh“, Catalysis Today, 387 (2022) 159
13. R. Cheula, M. D. Susman, D. H. West, S. Chinta, J. D. Rimer, M. Maestri, Local Ordering of Molten Salts at NiO Crystal Interfaces Promotes High-index Faceting, 2021, Angewandte Chemie Int. Ed., 60 (2021) 25391
14. M.I. Alam, R. Cheula, G. Moroni, L. Nardi and M. Maestri, Mechanistic and multiscale aspects of the thermo-catalytic CO2 conversion to C1 products (Review), 2021, Catalysis Science and Technology, 11 (2021) 6601-6629
15. D. Micale, C. Ferroni, R. Uglietti, M. Bracconi and M. Maestri, Computational fluid dynamics of reacting flows at surfaces: methodologies and applications (Review), Chemie Ingenieur Technik, 94 (2022) 634
16. G. Moroni, G. Delen, M. Monai, A. Donazzi, B. Weckhuysen, and M. Maestri, Unraveling carbon deposition during methane dry reforming on Rh by kinetic studies and multiscale operando characterization, to be submitted

Invited talks related to the ERC-SHAPE project:

1. M. Maestri, “A first principles approach to system complexity in heterogeneous catalysis”, IV congresso nazionale della Divisione della Chimica Teorica e Computazionale della Società Chimica Italiana, Scuola Normale Superiore di Pisa, Italy, October 3-5, 2016.
2. M. Maestri, “Catalysts at work: unraveling reaction mechanisms through hierarchical multiscale approaches”, 4th International conference on electronic materials and nanotechnology for green environment (ENGE 2016), Jeju, South Korea, November 6-9, 2016.
3. M. Maestri, “Morphological changes of catalyst materials in reacting conditions by combined ab-initio thermodynamics and microkinetic modeling”, 7th Bonn Humboldt Award Winners’ Forum on “Fundamental Concepts and Principles of Chemical Energy Conversion”, Bonn, Germany, October, 11-14, 2017.
4. M. Maestri, “Escaping the trap of complication and complexity in multiscale microkinetic modelling of heterogeneous catalytic processes”, Max-Planck-Institut für Kohlenforschung – Mülheim, Germany, February 12, 2018
5. M. Maestri, “Structure-dependent microkinetic modeling: methodology and applications”, Pregl Colloquium, National Institute of Chemistry, Lubiana, Slovenia, March 22, 2018
6. M. Maestri, “Structure-dependent microkinetic modeling: methodology and applications”, Johnson Matthey Technology Center, Sonning, Common, UK, June 20, 2018
7. G. Moroni, A. Donazzi, M. Maestri, “Kinetic analysis of C-formation during Dry Reforming of Methane on Rh”, Workshop on “Operando spectroscopy for Catalysis”, ACS National Meeting, Boston, MA, USA, August 23, 2018
8. M. Maestri, “Structure-dependent microkinetic modeling: methodology and applications”, University of Pittsburgh, PA, USA, August 24, 2018
9. M. Maestri, “Structure-dependent microkinetic modeling: methodology and applications”, Delaware Energy Institute, University of Delaware, DE, USA, August 27, 2018
10. M. Maestri, “Morphological changes of catalytic nanoparticles in reaction conditions”, IChemE Workshop on Catalysis, University College London, London, UK, September 19, 2018
11. M. Maestri, “Structure-dependent microkinetic analysis of heterogeneous catalytic processes: methodology and applications”, University of Stuttgart, Germany, November 21, 2018
12. M. Maestri, “Structure-dependent microkinetic analysis of heterogeneous catalytic processes: methodology and applications”, University of Houston, Houston, TX, USA, January 30, 2019
13. M. Maestri, “Structure-dependent microkinetic analysis of heterogeneous catalytic processes: methodology and applications”, Norwegian University of Technology, Trondheim, Norway, March 5, 2019
14. M. Maestri, “Computational fluid dynamics of reacting flows at surfaces: methodologies and applications”, Delaware Energy Institute, University of Delaware, DE, USA, June 21, 2019
15. M. Maestri “Structure-dependent microkinetic analysis of catalytic processes “, Workshop on Multiscale modeling for soft matter and materials for energy, Politecnico di Torino, February 20, 2020
16. M. Maestri “Structure-dependent microkinetic analysis of catalytic processes “, TU Delft, Faculty Kolloquium, November 18, 2019
17. M. Bracconi and M. Maestri, “Coupling microkinetic modeling and kMC simulations with CFD in heterogeneous catalysis – part 1” – Online workshop on «Theory, applications and tools for multiscale kinetic modeling» – July 15, 2020 (video)
18. M. Bracconi and M. Maestri, “Coupling microkinetic modeling and kMC simulations with CFD in heterogeneous catalysis – part 2” – Online workshop on «Theory, applications and tools for multiscale kinetic modeling» – July 15, 2020 (video)
19. R. Cheula and M. Maestri, “Structure-depenent microkinetic analysis of catalytic processes: methodologies and applications”, #ChemistsLive ACS Cross-Division Virtual Live Content Event, September 25, 2020
20. M. Maestri, “Structure-dependent multiscale analysis of catalytic processes”, KAUST Chemical Engineering Graduate Seminar, November 30, 2020

Contributed-talks at international conferences related to the ERC-SHAPE project:

1. Z-B. Ding, S. Guffanti and M. Maestri, “First Principles Assessment of Brønsted-Evans-Polanyi relations for structure-dependent microkinetic modeling”, 25th North American Catalysis Society Meeting, Denver, CO, USA, June 3-9, 2017.
2. R. Cheula, A. Soon, and M. Maestri, “Morphological changes of catalyst materials in reacting conditions by combined ab-initio thermodynamics and microkinetic modeling”, 25th North American Catalysis Society Meeting, Denver, CO, USA, June 3-9, 2017.
3. M. Maestri and E. Iglesia, “First-principles assessment of catalysis by confinement: NO oxidation on pure silica frameworks with voids of molecular dimensions”, 25th North American Catalysis Society Meeting, Denver, CO, USA, June 3-9, 2017.
4. M. Maestri and E. Iglesia, “First-principles assessment of catalysis by confinement: NO oxidation on pure silica frameworks with voids of molecular dimensions”, 12th European Congress on Catalysis, Firenze, Italy, August 27-31, 2017.
5. R. Cheula, A. Soon, and M. Maestri, “Structure-dependent microkinetic modeling: an application to catalytic partial oxidation of methane on Rh”, International Symposium of Chemical Reaction Engineering – ISCRE 25, Firenze, Italy, May 20-23, 2018.
6. R. Uglietti, M. Bracconi, M.Maestri, “Application of operator-splitting and ISAT for the efficient coupling of an Eulerian-Lagrangian framework and microkinetic model for the simulation of fluidized beds”, International Symposium on Chemical Reaction Engineering – ISCRE 25, Firenze, Italy, May 20-23, 2018.
7. E. di Marco, Z. -B. Ding, M. Pelucchi, T. Faravelli and M. Maestri, “Assessment of H-abstraction Reactions”, International Symposium of Chemical Reaction Engineering – ISCRE 25, Firenze, Italy, May 20-23, 2018.
8. G. Moroni, A. Donazzi, M. Maestri, “Kinetic analysis of methane dry reforming on rhodium in operando-Raman annular reactor”, EFCATS School on Catalysis, Liblice (Czech Republic), June 25-29, 2018.
9. G. Moroni, A. Donazzi, M. Maestri, “Analysis and kinetic consequences of carbon formation in methane dry reforming on rhodium in operando-Raman annular reactor”, GIC-DiChIn 2018, Società Chimica Italiana, Milano (Italy), September 2-5, 2018.
10. R. Cheula, A. Soon, M. Maestri, “Dynamic Behavior of Catalyst Material in Reacting Conditions: An Application to the Catalytic Partial Oxidation of Methane on Rhodium”, 2018 AIChE Annual Meeting, Pittsburgh (USA), October 28 – November 02, 2018.
11. R. Cheula, A. Soon, M. Maestri, “Structure-Dependent Multiscale Modelling Of Catalytic Processes: An Application To The Catalytic Partial Oxidation Of Methane On Rhodium”, CHEMREACTOR-23, Ghent (Belgium), November 5-9, 2018.
12. R. Uglietti, M. Bracconi, M.Maestri, “Coupling microkinetic modeling with CFD-DEM for the simulation of fluidized reactive systems”, International Conference on Chemical Reactors – CHEMREACTOR 23, Ghent, Belgium, November 05-08, 2018.
13. R. Uglietti, M. Bracconi, M.Maestri, “A multi-scale approach to the simulation of fluidized systems: from particle tracking to microkinetic analysis”, North American Symposium on Chemical Reaction Engineering – NASCRE 4, Houston (TX), USA, March 10-13, 2019.
14. G. Moroni, A. Donazzi, M. Maestri, “Spatially resolved operando-Raman annular reactor: an application to the methane dry reforming on Rhodium”, North American Symposium on Chemical Reaction Engineering – NASCRE 4, Houston (TX), USA, March 10-13, 2019.
15. Z.-B. Ding, M. Tommasini, M. Maestri, “A Topological Model for the Adsorption of Polycyclic aromatic Hydrocarbons on Late-Transition Metal Surfaces”, North American Symposium on Chemical Reaction Engineering – NASCRE 4, Houston (TX), USA, March 10-13, 2019.
16. G. Moroni, A. Donazzi, M. Maestri, “Kinetic Analysis of Methane Dry Reforming on Rh in Spatially-Resolved Operando-Raman Annular Reactor”, 12th Natural Gas Conversion Symposium – NGCS 12, San Antonio (TX), USA, June 2-6, 2019
17. G. Moroni, A. Donazzi, M. Tommasini, M. Maestri, “Spatially-Resolved Operando-Raman Study of the Kinetic Consequences of C-Formation during Methane Dry Reforming on Rh”, 26th North American Catalysis Society Meeting (NAM26) – NAM 26, Chicago (IL), USA, June 23-28, 2019
18. R. Uglietti, M. Bracconi, M.Maestri, “A multi-scale framework for the coupling of detailed microkinetic modeling and particle tracking in catalytic fluidized systems”, 26th North American Catalysis Society Meeting, Chicago, IL, USA, June 23-28, 2019.
19. R. Cheula, M. Maestri, G. Mpourmpakis, “Modelling nanocatalyst morphology under reaction conditions by density functional theory and Boltzmann statistics”, 26th North American Catalysis Society Meeting, Chicago, IL, USA, June 23-28, 2019.
20. R. Cheula, A. Stucchi, M. Bracconi and M. Maestri, “Unraveling Identity and Nature of the Active Sites in Heterogeneous Catalytic Processes By Structure-Dependent Microkinetic Analysis”, 26th North American Catalysis Society Meeting, Chicago, IL, USA, June 23-28, 2019.
21. Z. -B. Ding, M. Tommasini, M. Maestri, “A Topological Model for the Adsorption of Polycyclic Aromatic Hydrocarbons on Late-Transition Metal Surfaces”, 26th North American Catalysis Society Meeting, Chicago, IL, USA, June 23-28, 2019.
22. E. di Marco, Z. -B. Ding, M. Pelucchi, T. Faravelli and M. Maestri, “Assessment of the Analogy between Gas-Phase and Gas-Solid Reactions for the Microkinetic Modeling of Reactions at the Graphene Edges”, 26th North American Catalysis Society Meeting, Chicago, IL, USA, June 23-28, 2019.
23. Z. -B. Ding, M. Tommasini, M. Maestri, “A Topological Model for the Adsorption of Polycyclic Aromatic Hydrocarbons on Late-Transition Metal Surfaces ”, EuropaCat 2019, Aachen (Germany), August 18-23, 2019
24. R. Cheula, A. Stucchi, M. Maestri, “Structure-dependent microkinetic modelling of heterogeneous catalytic reactions: an application to the CPO on Rh”, Europacat 2019, Aachen, Germany, August 8-3, 2019.
25. G. Moroni, A. Donazzi, M. Maestri, “Kinetic study of C-poisoning in Methane Dry Reforming on Rh in Spatially-Resolved Operando-Raman Annular Reactor”, EuropaCat 2019, Aachen (Germany), August 18-23, 2019
26. M. Bracconi, T. Bernier, M. Maestri, “Implementation of kMC model into macroscopic reactor models by Random Forest tabulation and interpolation technique”, EuropaCat 2019, Aachen (Germany), August 18-23, 2019