The Python Catalysis Kinetics (PyCatKin) toolset is an object-oriented Python package to perform kinetics calculations including microkinetic modelling and energy span analysis.



The core of the code is a set of modules in which states are loaded (for example, using energies from first-principles calculations), elementary reactions are defined (adsorption, Langmuir-Hinshelwood etc.), boundary conditions/reactors are specified, and a system object is instantiated. Then, the equations for the surface kinetics can be solved using an ODE or steady-state method. There is also an energy module for drawing and assessing reaction energy landscapes and considering rate determining states.



I developed PyCatKin over the course of my postdoc at Chalmers and used it to perform kinetics calculations in several publications, including:

• CO oxidation on nanoparticles
• Ethanol conversion to 1,3-butadiene on MgO
• Direct methane conversion to methanol in Cu-SSZ-13.