Monte-Carlo methods for simulating the catalytic oxidative dehydrogenationof propane over VMgO catalyst

The oxidative dehydrogenation of propane (ODHP) has been extensively studie d by non-steady-state kinetic experiments and by various experimental chara cterization techniques under conditions as close as possible to reaction co nditions. It can be described in terms of the Mars-Van Krevelen mechanism. This work reports on Monte-Carlo simulations of the ODHP over VMgO catalyst s, aimed at relating the main experimental insights obtained previously on the catalytic reaction to a theoretical description of the working catalyst . The "theoretical field of catalysis" is explored by handling new Monte-Ca rlo models with a catalytic reaction graph, 2D pattern recognition of adsor bed molecules, 3D oxygen bulk diffusion and finally the description of the selective, non-selective routes of the ODHP process. (C) 1999 Elsevier Scie nce Ltd. All rights reserved.