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.
Dependencies
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
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) <https://www.nature.com/articles/s41557-019-0247-4>
_
Developers
- Marcel Nunez (mpnunez28@gmail.com)
- Joshua Lansford (lansford.jl@gmail.com )
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
- Add repository to PYTHONPATH environment variable
import orr_optimizer
or run scripts in the scripts folder
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distributions
No source distribution files available for this release.See tutorial on generating distribution archives.
Built Distribution
Close
Hashes for ORR_Optimization-0.2-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 3cc2c9772f714271181ddba9692881b5eb86fec2fddd5c86ec71b9d2cc1b8b7a |
|
MD5 | a2cc1194bd752cc22d36756fdaf7ed02 |
|
BLAKE2b-256 | ccc70f8f1664ec651331131ab93c067dba93f983ed19372a7a09e07811fcc198 |