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Updated: Jan 22, 2026

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Micki: A python-based object-oriented microkinetic modeling code.

Eric D Hermes1, Aurora N Janes1, J R Schmidt1

  • 1Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin-Madison, 1101 University Ave., Madison, Wisconsin 53706, USA.

The Journal of Chemical Physics
|July 6, 2019
PubMed
Summary
This summary is machine-generated.

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We created Micki, a versatile Python code for microkinetic modeling of complex catalytic reactions using first-principles calculations. This tool accurately predicts reaction rates, aiding catalyst design and analysis.

Area of Science:

  • Computational Chemistry
  • Chemical Kinetics
  • Materials Science

Background:

  • Microkinetic modeling is crucial for understanding heterogeneous catalysis.
  • First-principles calculations provide fundamental insights into reaction mechanisms.
  • Developing user-friendly and comprehensive modeling tools is essential.

Purpose of the Study:

  • To introduce Micki, a flexible, general-purpose microkinetic modeling code.
  • To incorporate novel approaches for diffusion limitations, binding, interactions, and barrier estimations.
  • To facilitate the analysis of complex, first-principles-based microkinetic models.

Main Methods:

  • Developed a modular, object-oriented Python code (Micki).
  • Implemented novel methods for diffusion, multidentate binding, lateral interactions, and Brønsted-Evans-Polanyi estimates.

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  • Integrated modules for analyzing degree of rate control and rate order.

    • Main Results:

    • Micki successfully models complex, heterogeneously catalyzed reactions.
    • The code incorporates advanced features for enhanced accuracy and scope.
    • A microkinetic model for the water-gas shift reaction was built and validated.
    • Micki quantitatively reproduced experimental turnover frequencies with minimal optimization.

    Conclusions:

    • Micki offers a powerful and flexible platform for microkinetic modeling.
    • The code enables accurate prediction of catalytic reaction rates.
    • Micki can accelerate catalyst discovery and process optimization.