Catalyst structure optimization for the oxygen reduction reaction on Pt and Au
Catalyst structure optimization for the oxygen reduction reaction on Pt and Au.
Atomic simualtion environment (3.17.0) <https://wiki.fysik.dtu.dk/ase/>_ : Data structures for molecular structures and file IO.
- See requirements.txt for suitable virtual environment dependencies
- Minimum of 8GB of memory recommended
M. Núñez, J. Lansford and D.G Vlachos, “Optimization of the facet structure of transition-metal catalysts applied to the oxygen reduction reaction” Nature Chemistry (2019) <https://www.nature.com/articles/s41557-019-0247-4>_
- orr_optimizer: Core classes for simulating the ORR chemistry and catalyst structure
- volcano: generate_volcanoes.py produces all_volcanos.npy, which is read by the files in the structures folder.
- optimization_scripts: Optimize_main.py performs a sample optimization. Extract_data.py shows data from the publication.
- figures: produces some figures from publication
- Add repository to PYTHONPATH environment variable
import orr_optimizeror run scripts in the scripts folder
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