This folder contains the source files and examples for using Python Catalysis Kinetics (PyCatKin). PyCatKin provides a toolset for studying kinetics in heterogeneous catalysis from the energy landscape. Its modules provide functionality for plotting energy landscapes, energy span (ES) modelling, mean-field microkinetic (MK) modelling, and MK modelling with idealised flow reactor models (CSTRs).
There are several case studies in the examples folder demonstrating different use cases. Note that these examples cannot be run by a user at present because they require data that is not shared here. This will be addressed in future when the user inputs are streamlined.
The following papers used PyCatKin:
- Boje, et al., ChemRxiv (2020)
- Tiburski, et al., ACS Nano (2021)
- Engedahl, et al., J. Phys. Chem. C (2021)
- Astrid Boje, Chalmers University of Technology, Sweden.
Please post any issues on the Git repo, and we will try to reply ASAP.
2021/06/23