About Mechanisms Catalyst

Chemical reaction mechanisms, in particular for heterogeneous (gas/solid) catalytic systems, developed by the research group of Olaf Deutschmann (Karlsruhe Institute of Technology), are free for downloading from this web site. The mechanisms are given in DETCHEM format and in CHEMKIN format. In case, you would like to use the mechanisms for your own simulations, we would really appreciate to receive a short e-mail (mail@detchem.com) describing your interest. In case of publication, please refer to the given reference and to this website.

Please, carefully read the conditions, for which the mechanisms were developed. A guarantee of faultless performance of the mechanisms cannot be given. Links on the right can be used to mechanisms for particular systems. This page lists the complete mechanism available on this site.

 

 

Platinum
Rhodium
Palladium
Nickel
Platinum/Rhodium
 
 
Fuel on surface
Hydrogen
Methane
Ethane
Propene
Propane
   

1) Surface reactions : Catalytic combustion of hydrogen, carbon monoxide, and methane on platinum

Version: 1.2 (November 1995)
Evaluation: evaluated by comparison between calculated and experimentally determined catalytic ignition temperatures for a) stagnation point flows on an electrically heated platinum foils b) flows around an electrically heated platinum wires.
Reference: O. Deutschmann, R. Schmidt, F. Behrendt, J. Warnatz. Proc. Combust. Inst. 26 (1996) 1747-1754.

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Gasphase kinetics
Ethylene
Acetylene
Propene
 
 
 
 
 
 
 
 

2) Surface reactions: Catalytic combustion of hydrogen on palladium

Version: 1.0 (Summer 1994)
Evaluation: evaluated by comparison between simulated and experimentally determined catalytic ignition temperatures for stagnation point flows on an electrically heated palladium foil.
Reference: O. Deutschmann, R. Schmidt, F. Behrendt, J. Warnatz. Proc. Combust. Inst. 26 (1996) 1747-1754.

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3) Surface reactions: Catalytic partial oxidation of methane on rhodium

Version: 1.0 (February 13, 2001)
Evaluation: evaluated on steady state experimental measurements of species profiles in short-contact-time reactor using honeycomb monoliths (Rh/Al2O3) at CH4/O2 = 1.4 – 2.3 and temperatures 800 – 1300K. 3D – Flow field simulation is coupled with detailed surface kinetics including thermal wall conductivity.
Reference: O. Deutschmann, R. Schwiedernoch, L.I. Maier, D. Chatterjee. Natural Gas Conversion VI, Studies in Surface Science and Catalysis 136, E. Iglesia, J.J. Spivey, T.H. Fleisch (eds.), p. 215-258, Elsevier, 2001

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Version: 1.1 (2003)
Evaluation: evaluated on the transient light-off measurements of CH4/O2 mixtures in short-contact-time flow reactor (residence time 20 ms) using honeycomb monoliths (Rh/Al2O3) at the temperature range 385 – 1000K.
Reference: R. Schwiedernoch, S. Tischer, C. Correa, O. Deutschmann. Chem. Eng. Sci. 58 (2003), 633-642

 

 
 
 

4) Surface reactions: combined steam reforming and catalytic partial oxidation of methane on rhodium

Version: 2.0 (2009)
Evaluation: evaluated by comparison between calculated and experimentally determined conversion, selectivity, and species concentrations in a microchannel reactor at ambient pressure, temperature 673 – 973K, steam to carbon ratio (S/C) = 3 -8 by variation of the residence time inside the microchannels between 38 and 220 ms. Furthermore, the model is evaluated at supplemental feeding of products (H2, CO, CO2).
Reference: J. Thormann, L. Maier, P. Pfeifer, U. Kunz, K. Schubert, O. Deutschmann. International J. Hydrogen Energy 34 (2009), 5108-5120

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5) Surface reactions: Three-way catalytic converter ( Pt/Rh )

Version: 1.0 (2001)
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.

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6) Surface and gas phase reactions: Oxy-dehydrogenation of ethane on platinum

Version: 1.0 (Spring 2000)
Evaluation: validated by comparison between calculated and experimentally determined selectivity and conversion of C2H6 to C2H4 and H2 in CSTR reactor (C2H6/O2 = 1.5 – 2.1, 800 – 1250K) using ceramic-foam Pt coated monoliths. CSTR fluid-flow model was coupled with the both detailed gas phase and surface kinetics.
Reference: D.K. Zerkle, M.D. Allendorf, M. Wolf, O. Deutschmann. J. Catal. 196 (2000) 18-39.

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7) Surface reactions: Methane reforming kinetics within a Ni–YSZ SOFC anode support

Version: 1.0 (January 2005)
Evaluation: evaluated by comparison between simulation data and species profiles measured at flow experiments specially designed to study the thermal methane reforming chemistry within porous Ni-YSZ anode of a solid-oxide fuel cell (SOFC).
Reference: E. Hecht, G.K. Gupta, H. Zhu. A.M. Dean, R.J. Kee, L. Maier, O. Deutschmann. Applied Catalysis A: General 295 (2005) 40–51

 

Version: 1.2 (March 2006)
The mechanism Ni2005: E. Hecht, G.K. Gupta, H. Zhu, A.M. Dean, R.J. Kee, L. Maier, O. Deutschmann. Applied Catalysis A: General 295 (2005) 40–51 adjusted for thermodynamically consistency at the extended temperature range 500-2000°C for SOFC applications
Evaluation: evaluated by comparison between experimentally observed and simulated polarization curves in solid-oxide fuel cells (SOFC) operated at the fuel composition of 97% CH4 , 3% H2O and temperature 873 – 1073K. The simulation model use a coupling of detailed surface kinetics with electrochemical processes and DGM porous media transport model in SOFC.
Reference: V.M. Janardhanan, O. Deutschmann. Journal of Power Sources 162 (2006), 1192-1202

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8) Surface reactions: Reforming and oxidation of methane on nickel

Version: 2.0 (2011)
Evaluation: validated by comparison between simulated and experimentally determined selectivity and conversion for partial oxidation and steam reforming of methane in continues flow reactor over Ni coated monoliths at temperature range 600 – 1300K, S/C = 1.9 – 3.7. Surface kinetics is thermodynamically consistent for a temperature range 273 – 1273K.
Reference:L. Maier, B. Schädel, K. Herrera Delgado, S. Tischer, O. Deutschmann. Steam Reforming of Methane over Nickel: Development of a Multi-Step Surface Reaction Mechanism. Topics in Catalysis 54 (2011) 845-858.

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9) Gas phase reactions: Pyrolysis of ethylene, acetylene, and propylene in CVD of carbon

Version: 1.0 (March 2005)
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

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10) Gas phase reactions: Total and partial oxidation of C1-4 alkanes in the high and medium temperature range

Version: 1.0 (Spring 2005)
Evaluation:evaluated by comparison experiments and simulation related to ignition delay times, flame velocities, and concentration profiles of species for a wide range of conditions.
Reference: R. Quiceno, O. Deutschmann, J. Warnatz, European Combustion Meeting 2005. Louvain-la-Neuve, 3-6 April 2005, Belgian Section of the Combustion Institute paper, Chemical kinetics section, paper 29

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11) Surface and gas phase reactions: Catalytic partial oxidation of methane over Pt gauze

Version: 1.1 (2006)
Gas-phase mechanism C1-4 2005: “R. Quiceno, O. Deutschmann, J. Warnatz, European Combustion Meeting 2005. Louvain-la-Neuve, 3-6 April 2005, Belgian Section of the Combustion Institute paper, Chemical kinetics section, paper 29” was reduced for CFD applications
Evaluation:combined detailed homogeneous/heterogeneous kinetic model was evaluated by comparison between calculated and experimentally determined product composition in a Pt wire gauze reactor (1.3 bar, 700 – 1100K, CH4/O2 = 2.5, residence time 36s).
Reference: R. Quiceno, J. Pérez-Ramírez, J. Warnatz, O. Deutschmann. Applied Catalysis A: General, 303 (2006) 166–176

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12) Surface reactions: Pt-catalyzed conversion of automotive exhaust gases (NSC - NOx Storage Reduction Catalyst)

Version: 1.0 (2009)
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

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13) Surface reactions: Catalytic partial oxidation of iso-octane and propane over an alumina coated honeycomb monolith (Rh)

Version: 1.0 (2010)
Evaluation: evaluated by comparison between simulated and experimentally measured product composition in a flow reactor with Rh/Al2O3 monolith catalyst by variation of inlet temperatures and C/O ratio 0.8 - 2.0, residence time 40 ms.
Reference: M. Hartmann, L. Maier, O. Deutschmann. Catalytic Partial Oxidation of Iso-Octane over Rhodium Catalysts: An Experimental, Modeling, and Simulation Study. Combustion and Flame, 157 (2010) 1771-1782

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14) Surface reactions: Steam reforming of hexadecane over a Rh/CeO2 catalyst in microchannel reactor

Version: 1.0 (2009)
Evaluation: evaluated by comparison between calculated and experimentally determined conversion, selectivity, and species concentrations in a microchannel reactor at ambient pressure, temperature 673 - 973K, steam to carbon ratio (S/C) = 3 -8 by variation of the residence time inside the microchannels between 38 and 220 ms. Furthermore, the model is evaluated at supplemental feeding of products (H2, CO, CO2).
Reference: J. Thormann, L. Maier, P. Pfeifer, U. Kunz, K. Schubert, O. Deutschmann. International J. Hydrogen Energy 34 (2009), 5108-5120

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15) Surface reactions: Catalytic oxidation of hydrogen over rhodium

Version: 1.1 (2012)
Evaluation: evaluated on steady-state experimental measurements in stagnation-point reactor over Rh/Al2O3 catalyst at 673 -873K; experimentally determined catalytic ignition temperatures for stagnation point flows of H2/O2mixtures; experimentally measured species profiles in annular flow reactor (320 – 970K). Surface kinetics is thermodynamically consistent for a temperature range 273 – 1273K.
Reference: C. Karakaya, O. Deutschmann, Kinetics of Hydrogen Oxidation on Rh/Al2O3 Catalysts Studied in a Stagnation-flow Reactor, Chemical Engineering Science, 89 (2012) 171-184.

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16) Surface reactions: Catalytic oxidation of carbon monoxide over rhodium

Version: 1.1 (2013)
Evaluation: evaluated by comparison between simulations and steady-state experiments in stagnation-point reactor over Rh/Al2O3 catalyst at 521 - 873K; light-off measurements of CO/O2mixtures in continuous-flow reactor (300 – 525K).
Surface kinetics is thermodynamically consistent for a temperature range 273 – 1273K.
Reference: H. Karadeniz, C. Karakaya, S. Tischer, O. Deutschmann, Numerical Modeling of Stagnation-flows on Porous Catalytic Surfaces: CO Oxidation on Rh/Al2O3, Chemical Engineering Science, Submitted (2013).

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17) Surface reactions: Catalytic water-gas shift (WGS) reaction over rhodium

Version: 1.1 (2013)
Evaluation: evaluated on steady-state experimental measurements for water-gas shift (WGS)-, reverse water-gas shift (R-WGS) reaction and preferential oxidation of CO in stagnation flow reactor over Rh/Al2O3 catalyst at 873 - 1073K; experimentally measured species profiles in continuous flow reactor (473 – 1173K) with technical Rh/γ-Al2O3 monolith catalyst.
Surface kinetics is thermodynamically consistent for a temperature range 273 – 1273K.
Reference: C. Karakaya, R. Otterstätter, L. Maier, O. Deutschmann, Kinetics of the water-gas shift reaction over Rh/Al2O3 catalyst, Applied Catalysis A: General, submitted (2013).

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18) Surface reactions: Catalytic oxidation and steam/dry reforming of methane over rhodium

Version: 2.0 (2013)
Evaluation: evaluated on steady-state experiments for partial oxidation, steam- and dry reforming of methane in stagnation flow reactor over Rh/Al2O3 catalyst at 298 - 1173K, 100 – 1100 mbar; comparison with experimentally measured species profiles in annular flow reactor (573 – 1123K) and spatial profile measurements along the foam structured Rh/Al2O3 monolith catalyst.
Surface kinetics is thermodynamically consistent for a temperature range 273 – 1273K.
Reference: C. Karakaya, L. Maier, O. Deutschmann, A Unified Surface Reaction Kinetics for Oxidation and Reforming of CH4 over Rh/2O3 catalyst, Applied Catalysis A: General, submitted (2013).

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