Programme

“Structure-dependent microkinetic analysis: theory and experiments”

Castello Oldofredi, Montisola – June 13-15, 2018

Wednesday – June 13, 2018

12.00 pm: Arrival in Montisola and lunch

2.00 pm – 2.15 pm: Introduction and aim of the workshop (Prof. M. Maestri)

Session I – Atomistic calculations I (WP 1)
2.15 pm – 2.45 pm: Dr. Torstein Fjermestad (HIPC, Singapore)
“Stability trends in the MoVOx mixed metal oxide catalyst”
2.45 pm – 3.15 pm: Dr. Imteyaz Alam (Indian Institute of Technology, Delhi)
“Catalytic production of high value chemicals from biomass-based feedstocks”
3.15 pm – 4.00 pm: Niloufar Betash & Alice Stucchi (LCCP, PoliMI)
“DFT for heterogeneous catalysis: an application to WGS and reverse WGS reactions on Rh/Al2O3”

4.00 pm – 4.30 pm: Coffee Break

4.30 pm – 5.00 pm: Francesco Cannizzaro (LCCP, PoliMI)
“Nuts and bolts of KMC calculations for heterogeneous catalysis”

Session II – Atomistic calculations II (WP1)
5.00 pm – 6.00 pm: Dr. Simone Piccinin (CNR-Democritos, Trieste)
“The selective oxygen species in ethylene epoxidation on silver: Insights from DFT simulations and in situ experiments”
6.00 pm – 6.45 pm: Raffaele Cheula (LCCP, PoliMI)
“Structure-dependent microkinetic modelling in heterogeneous catalysis: an application to CPO and reverse WGS on Rh/Al2O3”

7.00 pm – 9.00 pm: Dinner

Session III
9.30 pm – 10.00 pm: Prof. Matteo Maestri (LCCP, PoliMI)
“Description and status of the SHAPE project”
10.00 pm – 10.30 pm: Prof. Matteo Maestri (LCCP, PoliMI)
“First-principles theoretical assessment of catalysis by confinement”

Thursday – June 14, 2018

8.00 am – 9.00 am: Breakfast

9.00 am – 12.30 pm: Team activity

12.30 pm – 2.15 pm: Lunch

Session IV – Atomistic calculations III (WP1)

2.15 pm – 3.00 pm: Dr. Zhao-Bin Ding (LCCP, PoliMI)
“From molecular chemistry to surface catalysis: analogies and differences between molecular and surface chemistry”

Session V – Operando-experiments I (WP3)
3.00 pm – 3.45 pm: Gianluca Moroni (LCCP, PoliMI)
“Kinetic analysis of methane dry reforming on rhodium in operando-Raman annular reactor”
3.45 pm – 4.30 pm: Giulia Lovati & Erica Gioiosa (LCCP, PoliMI)
“Nuts and bolts of operando-Raman analysis”

4.30 pm – 5.00 pm: Coffee Break

Session VI – Operando-experiments II (WP3)
5.00 pm – 5.45 pm: Prof. Alessandro Donazzi (LCCP, PoliMI)
“Issues and challenges of spatially-resolved measurements of temperature and composition”
5.45 pm – 6.30 pm: Prof. Matteo Tommasini (DCMIC, PoliMI)
“Fundamentals of Raman spectroscopy and UV-vis”

8.00 pm – 10.00 pm: Dinner

Friday – June 15, 2018

8.00 am – 9.00 am: Breakfast

Session VII – CFD modeling (WP4)
9.00 am – 10.00 am: Dr. Mauro Bracconi (LCCP, PoliMI)
“Advanced applications of CFD to complex geometry”
10.00 am – 10.30 am: Davide Grassi (LCCP, PoliMI)
“Fickian and Maxwellian diffusion in continuum and porous media”
10.30 am – 11.15 am: Riccardo Uglietti (LCCP, PoliMI)
“Coupling CFD-DEM and microkinetic modeling for the multiscale analysis of fluidized systems”
11.15 am – 11.45 am: Lorenzo Vicari (LCCP, PoliMI)
“An Eulerian-Eulerian approach for the multiscale modelling of fluidized bed reactors”

11.45 am – 12.00 pm: concluding remarks

Lunch and departure