Presentation by: Marie-Françoise Reyniers (Ghent University, Laboratory for Chemical Technology)
In this presentation Reyniers showed how QM methods and experiment (steady-state, transient, in-situ, XANES/EXAFS) can be used to develop ab-initio based fundamental kinetic models. Options in and results of DFT; different routes, possible steps, and adsorption. The TiO2 support influences the propylene adsorption on on the V2O5 catalyst. The periodic slab models worked the best.
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