Topics in Catalysis

, Volume 53, Issue 1–2, pp 64–76 | Cite as

A Microkinetic Vision on High-Throughput Catalyst Formulation and Optimization: Development of an Appropriate Software Tool

  • Konstantinos Metaxas
  • Joris W. Thybaut
  • Guilhem Morra
  • David Farrusseng
  • Claude Mirodatos
  • Guy B. Marin
Original Paper


An advanced (micro) kinetic modeling tool is presented. It can be used in the assessment of chemical kinetics going from power law models to full microkinetic models in terms of elementary steps. Reactants and products are considered to be present in a single, ideal aggregation state. Rate equations are automatically generated from the reaction network as specified by the user of the engine. Combined stochastic and deterministic algorithms are used for the optimization procedure. The flexibility of the code in its integration with different graphical user-friendly interfaces is illustrated. Thus, researchers with little programming skills can both implement advanced micro-kinetic models and perform their assessment. O-xylene hydrogenation data are used for illustration purposes.


Microkinetic modeling Catalyst design and optimization O-xylene hydrogenation 

List of Symbols


Model parameter vector


Concentration (mol kg−1)


Molar flow rate of component i (mol s−1)


Rate coefficient of elementary step j


Adsorption constant of component i (MPa−1)

n, m

Reaction orders




Partial pressure of component i (MPa)


Reaction rate of component i (mol kg−1 s−1)


Objective function


Catalyst mass (kg)


Weight applied to response p



This work was performed as part of TOPCOMBI, an EU integrated project (project no. 515792). We would like to thank InforSense Ltd. for providing the InforSense KDE software.


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Copyright information

© Springer Science+Business Media, LLC 2009

Authors and Affiliations

  • Konstantinos Metaxas
    • 1
  • Joris W. Thybaut
    • 1
  • Guilhem Morra
    • 2
    • 3
  • David Farrusseng
    • 2
  • Claude Mirodatos
    • 2
  • Guy B. Marin
    • 1
  1. 1.Laboratory for Chemical TechnologyGhent UniversityGhentBelgium
  2. 2.Institut de Recherches sur la Catalyse et l’Environnement de Lyon, UMR5256Villeurbanne cedexFrance
  3. 3.Johnson Matthey CatalystsBillinghamUK

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