Results

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 and Engineering, Reaction Chemistry & Engineering, 4 (2019) 410
  7. Z.B. Ding and M. Maestri, “First-principles assessment of BEP relations for structure-dependent microkinetic modeling in heterogeneous catalysis”, 2019, in preparation.

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. 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
  7. M. Maestri, “Structure-dependent microkinetic modeling: methodology and applications”, University of Pittsburgh, PA, USA, August 24, 2018
  8. M. Maestri, “Structure-dependent microkinetic modeling: methodology and applications”, Delaware Energy Institute, University of Delaware, DE, USA, August 27, 2018
  9. M. Maestri, “Morphological changes of catalytic nanoparticles in reaction conditions”, IChemE Workshop on Catalysis, University College London, London, UK, September 19, 2018
  10. M. Maestri, “Structure-dependent microkinetic analysis of heterogeneous catalytic processes: methodology and applications”, University of Stuttgart, Germany, November 21, 2018

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. 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.
  8. 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.
  9. 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.
  10. 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.
  11. 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.
  12. 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.
  13. 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.
  14. 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.