Reaction mechanisms for propene
1) Surface reactions: Three-way catalytic converter ( Pt/Rh )
Evaluation: the mechanism was validated on steady state experiments in flow reactor with commercial Pt/Rh coated three-way catalytic converter. Experimentally measured species (CO, NO, C3H6) profiles at nearly stoichiometric (λox=0.9), rich (λox=0.5), and lean (λox=1.8) conditions (T = 400- 900K) were compared with 2D Fluent simulation coupled with detailed surface kinetics.
Reference: D. Chatterjee, O. Deutschmann, J. Warnatz. Faraday Discussions 119 (2001) 371-384.
2) Gas phase reactions: Pyrolysis of ethylene, acetylene, and propylene in CVD of carbon
Evaluation: evaluated by comparison between simulated and experimentally measured product composition in a flow reactor for carbon CVD at 900°C, 2-15 kPa, residence time < 2 s.
Reference:K. Norinaga, O. Deutschmann, Proc. EUROCVD-15, Bochum, September 4-9, 2005
3) Surface reactions: Pt-catalyzed conversion of automotive exhaust gases (NSC - NOx Storage Reduction Catalyst)
Evaluation: evaluated by comparison between simulated and experimentally determined species concentrations in a flat bed reactor using a realistic model exhaust gas of a diesel engine for lean and rich phases including CO, CO2, O2, H2O, NO, NO2 and C3H6 species. Furthermore, the model is also applied for the simulation of emissions of hydrocarbons, CO, and NO from a gasoline engine (stoichiometric exhaust gas) in a dynamic engine test bench.
Reference: J. Koop, O. Deutschmann. Detailed surface reaction mechanism for Pt-catalyzed abatment of automotive exhaust gases. Appl. Catal.B: Environmental 91 (2009), 47-58