VlachosGroup / ORR-Optimization

Catalyst structure optimization for the oxygen reduction reaction

ORR Optimization

Catalyst structure optimization for the oxygen reduction reaction on Pt and Au.

Dependencies

• Atomic simualtion environment (3.17.0) : Data structures for molecular structures and file IO.
• See requirements.txt for suitable virtual environment dependencies
• Minimum of 8GB of memory recommended

Publications

• 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)

Developers

• Marcel Nunez ([e-mail])
• Joshua Lansford ([e-mail] )

Directory Structure

• 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

Usage

• `pip install ORR-Optimization==0.2`
• `import orr_optimizer` or run scripts in the scripts folder