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

Project description

ORR Optimization

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


  • 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


  • 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) <>_


Directory Structure

  • orr_optimizer: Core classes for simulating the ORR chemistry and catalyst structure
  • volcano: produces all_volcanos.npy, which is read by the files in the structures folder.
  • optimization_scripts: performs a sample optimization. shows data from the publication.
  • figures: produces some figures from publication


  • Add repository to PYTHONPATH environment variable
  • import orr_optimizer or run scripts in the scripts folder

Project details

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Files for ORR-Optimization, version 0.2
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