About Mechanisms

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 describing your interest. In case of publication, please refer to the given reference and to this website.

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Please carefully read the conditions for which the mechanisms were developed. A guarantee of faultless performance of the mechanisms cannot be given. The links below can be used to download mechanisms for particular systems. This page lists all mechanisms available on this site.

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Surface reactions: Urea and by-product decomposition on TiO2 and VWT

  • Version: 1.0 (Sep 2021)


    Evaluation: Based on experimental measurements by thermogravimetric analysis (TGA) the mechanism for surface reactions of urea decomposition and by-product formation on TiO2 and VWT was developed.

    Reference: C. Kuntz, H. Weickenmeier, M. Börnhorst, O. Deutschmann: Deposition and decomposition of urea and its by-products on TiO2 and VWT-SCR catalysts; International Journal of Heat and Fluid Flow, submitted, 2021

Surface reactions: Catalytic methanation of carbon monoxide and carbon dioxide over nickel

  • Version: 1.0 (Mar 2021)


    Evaluation: Evaluated through comparison of steady-state experiments studying CO-, CO2- and co-methanation from literature and simulations. Experimental conditions encompass temperatures of 373-393 K in fixed bed and monolith reactors. Multiple pathways for the conversion of CO and CO2 to CH4 are featured, including a carbide path and the direct hydrogenation of CO2. Surface kinetics are consistent for the temperature range of 300 to 2000 K. Kinetics of partial oxidation of methane over nickel should be evaluated by the mechanism 'Catalytic oxidation and steam/dry reforming of methane over nickel' by Herrera Delgado et al. below.

    Reference: D.Schmider, L. Maier, O. Deutschmann: Reaction Kinetics of CO and CO2 methanation over nickel. Ind. Eng. Chem. Res.(2021)

    DOI: 10.1021/acs.iecr.1c00389

Multi-phase reaction: Urea and by-product decomposition

  • Version: 2.0 (Nov 2020)


    Evaluation: Based on experimental measurements by thermo gravimetric analysis (TGA), differential scanning calorimetry (DSC) and mass spectroscopy (MS) the mechanism of urea decomposition and by-product formation was extended by a mechanism handling the high-temperature by-product decomposition. Samples substances were urea, ammelide, ammeline, cyanamide, dicyandiamide, melamine, melem, melam and graphitic carbon nitride. The temperature range from room temperature to 750°C is covered.

    Reference: C. Kuntz, C. Kuhn, H. Weickenmeier, S. Tischer, M. Börnhorst, O. Deutschmann: Kinetic modeling and simulation of high-temperature by-product formation from urea decomposition; Chemical Engineering Science, doi.org/10.1016/j.ces.2021.116876, 2021

    DOI: 10.1016/j.ces.2021.116876

Multi-phase reaction: Urea decomposition

  • Version: 1.0 (July 2019)


    Evaluation: Evaluated by comparision of the results of numerical simulation with experimental measurements by thermo gravimetric analysis (TGA) and differential scanning calorimetry (DSC). Samples substances were urea, biuret, triuret, cyanuric acid, ammelide, and urea-water solution. The temperature range from room temperature to 600°C is covered.

    Reference: S. Tischer, M. Börnhorst, J. Amsler, G. Schoch, O. Deutschmann: Thermodynamics and reaction mechanism of urea decomposition. PCCP, accepted (2019)

    DOI: 10.1039/C9CP01529A

Surface reactions: Catalytic oxidation of methane over palladium oxide

  • Version: 1.0 (2019)


    Evaluation: A two-site mean field extended microkinetic model was developed based on DFT data to investigate the methane oxidation reaction over PdO(101) for environmental applications at atmospheric to moderate pressures, fuel-lean and low-temperature model exhaust gas conditions. The mechanism includes various carbonaceous pathways for methane oxidation together with lattice oxygen vacancy formation via Marsvan-Krevelen steps and captures the water inhibition phenomena. The mechanism was evaluated on catalytic light-off experiments (573–823 K) on a Pd/Al2O3 coated monolith for CH4/O2/CO2/H2O/N2 mixtures with 1000 ppm CH4, 10 vol% O2 at varying H2O feed concentration (0–12 vol%) and pressure (1–4 bar). Surface kinetics is thermodynamically consistent for a temperature range 300 – 1073K.

    Reference: H. Stotz, L. Maier, A. Boubnov, A. T. Gremminger, J.-D. Grunwaldt, O. Deutschmann. Surface Reaction Kinetics of Methane Oxidation over PdO, Journal of Catalysis 370 (2019) 152-175.

    DOI: 10.1016/j.jcat.2018.12.00

Surface reactions: complete oxidation of formaldehyde over Pt-based catalysts

  • Version: 1.0 (November 2018)


    Evaluation: Kinetics is relevant to oxygen-rich exhaust conditions of lean-burn natural gas engines. Surface reaction mechanism is evaluated by comparison of numerical simulations with data derived from isothermal end-of-pipe tests over powdered Pt-TiO2-SiO2 catalyst in a packed-bed reactor as well as spatially resolved concentration measurements conducted with catalytic monolith sample in a flow reactor equipped with an in-situ probe technique, in the temperature range from 393 to 773K. Furthermore, the applicability of the reaction kinetics at low temperature (< 393K) was tested on the experimental data from literature. Surface kinetics is thermodynamically consistent for a temperature range 273 – 1273K.

    Reference: Bentolhoda Torkashvand, Lubow Maier, Patrick Lott, Thomas Schedlbauer, Maria Casapu, Jan-Dierk Grunwaldt and Olaf Deutschmann, Formaldehyde Oxidation over Platinum: On the Kinetic Relevant to Exhaust Condition of Lean-Burn Natural Gas Engines, Topics in Catalysis 2018.

    DOI: 10.1007/s11244-018-1087-y

Surface reactions: Catalytic oxidation of methane over reduced palladium

  • Version: 1.0 (2016)


    Evaluation: Evaluated based on experimentally axially space resolved concentration profiles at steady-state for partial and total oxidation of methane within a channel flow reactor over Pd/Al2O3 catalyst at 900 - 1100 K, 1013 mbar, C/O-ratios = 0.8 - 1.1, 80 vol.-% N2 dilution; comparison with experimentally reported light-off profiles in an annular flow reactor (900 - 1200 K) under fuel-lean conditions (C/O-ratio = 0.125) as well as experimentally reported species concentrations over a Pd-foil catalyst under fuel-rich conditions (C/O-ratio = 1.0) at different temperatures (950 - 1200 K). Surface kinetics is thermodynamically consistent for a temperature range 273 - 1400K.

    Reference: H. Stotz, L. Maier, O. Deutschmann, Methane Oxidation over Palladium: On the Mechanism in Fuel-Rich Mixtures at High Temperatures, Topics in Catalysis: Catalysis and environmental protection, accepted (2016).

Surface reactions: Catalytic oxidation and steam/dry reforming of methane over nickel

  • Version: 3.0 (2015)


    Evaluation: Evaluated by comparison of numerical simulations with data derived from isothermal experiments in a flow reactor over a powdered nickel-based catalyst using varying inlet gas compositions and operating temperatures (373 - 1173K). Furthermore, the influence of hydrogen and water as co-feed on methane dry reforming with CO2 is also investigated. Surface kinetics is thermodynamically consistent for a temperature range 273 - 1273K.

    Reference: K. Herrera Delgado, H. Stotz, L. Maier, S. Tischer, A. Zellner, O. Deutschmann. Surface Reaction Kinetics of Steam- and CO2-Reforming as well as Oxidation of Methane over Nickel-based Catalysts. Catalysts 5 (2015) 871-904.

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

  • Version: 2.0 (2015)


    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, Surface Reaction Kinetics for Oxidation and Reforming of CH4 over Rh/2O3 catalyst, International Journal of Chemical Kinetics, Vol. 48(3) (2016) pp. 144 - 160.

Surface reactions: Catalytic oxidation of carbon monoxide over platinum

  • Version: 1.0 (2014)


    Evaluation: A refined microkinetic model for the platinum catalyzed oxidation of CO comprises two different paths for CO2 formation. The model is validated by means of spatially resolved gas phase concentration profiles of CO and CO2 during CO oxidation in flow reactor and CO light-off measurements over commercial Pt/Al2O3 diesel oxidation catalyst.

    Reference: D. Chan, S. Tischer, J. Heck, C. Diehm, O. Deutschmann. Correlation between catalytic activity and catalytic surface area of a Pt/Al2O3 DOC: An experimental and microkinetic modeling study, Applied Catalysis B: Environmental 156–157 (2014) 153–165.

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

  • Version: 1.1 (2014)


    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, Appl. Catal. A: Gen. 470 (2014) 31- 44.

Surface reactions: Biogas steam reforming over nickel with sulfur poisoning of catalyst

  • Version: 1.0 (Feb 2014)


    Evaluation: The mechanism is validated in the temperature range of 873–1200 Kfor biogas free from H2S and 973–1173 K for biogas containing 20–108 ppm H2S. The model predicts that during the initial stages of poisoning sulfur coverages are high near the reactor inlet; however, as the reaction proceeds further sulfur coverages increase towards the reactor exit. High temperature operation can significantly mitigate sulfur adsorption and hence the saturation sulfur coverages are lower compared to low temperature operation. Low temperature operation can lead to full deactivation of the catalyst. The model predicts saturation coverages that are comparable to experimental observation.

    Reference: S. Appari, V. Janardhanan, R. Bauri, S. Jayanti, O. Deutschmann. A Detailed Kinetic Model for Biogas Steam Reforming on Ni and Catalyst Deactivation Due to Sulfur Poisoning. Appl. Catal. A: Gen. 471 (2014) 118– 125.

    DOI: 10.1016/j.apcata.2013.12.002

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, 117(2014)136

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.

Surface reactions: NH3 decomposition over nickel

  • Version: 1.0 (Nov 2011)


    Evaluation: The mechanism is validated for temperatures ranging from 700 to 1500K and pressures from 5.3 Pa to 100 kPa. The NH3 decomposition mechanismis used to simulate SOFC button cell operating on NH3 fuel

    Reference: S. Appari, V.M. Janardhanan, S. Jayanti, L. Maier, S. Tischer, O. Deutschmann. Micro-kinetic modeling of NH3 decomposition on Ni and its application to solid oxide fuel cells. Chemical Engineering Science 66 (2011) 5184-5191.

    DOI: 10.1016/j.ces.2011.07.007

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.

Surface reactions: Catalytic partial oxidation of iso-octane and propane over rhodium-alumina

  • 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: 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

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

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

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

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)


    Evaluation: 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.

    Reference: V.M. Janardhanan, O. Deutschmann. Journal of Power Sources 162 (2006), 1192-1202

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

  • Version: 1.1 (2006)


    Evaluation: 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 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.Perez-Ramirez, J. Warnatz, O. Deutschmann. Applied Catalysis A: General, 303 (2006) 166-176

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

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

  • 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

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.

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

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.