Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group
The purpose of this repository is to provide tools derived from the models and DFT frameworks for modeling electrocatalytic reactions.
Tools are, not limited to, Jupyter notebooks, Python scripts, excel sheets, and bash scripts for ease of use. All tools will have the attached paper for further readings about the theory,frameworks, and applications.
Calculating Electrochemical activation barrier and quantifying electrode-electrolyte interfacial effects
Our paper in the Journal of Catalysis can be read here to learn more about the methodology.
Sensitivity analysis of Electrochemical Double Layer (EDL) approximation on electrokinetic predictions: CO* Reduction on Cu
Our paper in the Journal of Physical Chemistry C can be read here.
Currently in review at Journal of the American Chemical Society.
Currently in review at Angewandte Chemie.
Each section of the repo has a readme.MD to further explain the details of the tools available.
Feel free to contact me (Andrew) for questions or suggestions at [email protected] or [email protected]. You can also contact Dr. Janik at [email protected] for any details as well.